N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 422177
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H18N4O2/c1-9-6-10(2)19-16(22)14(9)15(21)18-8-13-17-7-11-4-3-5-12(11)20-13/h6-7H,3-5,8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ODAYPVBIGHNGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.023283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7181282
• LogD (pH = 7.4): 0.71805704
• Log P: 0.7181518
• Molar Refractivity: 84.1846 cm^3
• Polarizability: 30.977446 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.76
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3