Mrv1652304272019182D          

 10 10  0  0  0  0            999 V2000
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005994

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC1=NC=CC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3/c1-2-3-7-9-5-4-6(8)10-7/h4-5H,2-3H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
BTMCCOMLYMKBFL-UHFFFAOYSA-N

> <FORMULA>
C7H11N3

> <MOLECULAR_WEIGHT>
137.186

> <EXACT_MASS>
137.095297366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.162359667164267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propyl-3,4-dihydropyrimidin-4-imine

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.7597820723333331

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.02272017311416

> <JCHEM_PKA_STRONGEST_BASIC>
3.5699482064129575

> <JCHEM_POLAR_SURFACE_AREA>
48.24

> <JCHEM_REFRACTIVITY>
51.0496

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propyl-3H-pyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005994

> <GENERIC_NAME>
4-amino-2-propyl-Pyrimidine

$$$$