N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 356766
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H22N4O/c1-12-16(11-21-18(22-12)14-5-3-9-20-10-14)19(24)23-17-8-7-13-4-2-6-15(13)17/h3,5,9-11,13,15,17H,2,4,6-8H2,1H3,(H,23,24)/t13-,15-,17-/m0/s1
• InChIKey: JRVXQJAGHSMWSQ-QRTARXTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.284865
• LogD (pH = 7.4): 2.293075
• Log P: 2.2931812
• Molar Refractivity: 102.7753 cm^3
• Polarizability: 35.79547 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.96
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3