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

• ChemBase编号: 534779
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(c(=O)[nH]c1)Cl)CC2)C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H17ClN4O3/c1-9-19-13-4-6-21(5-3-11(13)16(24)20(9)2)15(23)10-7-12(17)14(22)18-8-10/h7-8H,3-6H2,1-2H3,(H,18,22)
• InChIKey: XMXKZVIFBCXLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{2,3-dimethyl-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: 3-chloro-5-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1H-pyridin-2-one
• 别名: 7-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.24268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.876655
• LogD (pH = 7.4): -0.88206345
• Log P: -0.87657976
• 摩尔折射率: 91.2902 cm^3
• 极化性: 33.59023 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -1.28
• LOG S: -1.96
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 1