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编号: 424765
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 6-methyl-4-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1H-pyridin-2-one
• 别名: 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

理论计算性质

JChem

• Acid pKa: 9.223308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5590594
• LogD (pH = 7.4): -1.5647024
• Log P: -1.5589688
• 摩尔折射率: 87.4213 cm^3
• 极化性: 31.692114 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.21
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 1