6-methyl-4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 424765
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1cc(=O)[nH]c(c1)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H18N4O3/c1-9-7-11(8-14(21)17-9)16(23)20-5-3-12-13(4-6-20)18-10(2)19-15(12)22/h7-8H,3-6H2,1-2H3,(H,17,21)(H,18,19,22)
• InChIKey: HEEQNJVHAIUHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-4-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1H-pyridin-2-one
• Synonyms: 2-methyl-7-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.223308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5590594
• LogD (pH = 7.4): -1.5647024
• Log P: -1.5589688
• Molar Refractivity: 87.4213 cm^3
• Polarizability: 31.692114 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.21
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 1