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

• ChemBase编号: 670764
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C1CNC(=O)CC1)CC2)C)C
• Canonical SMILES: O=C1CCC(CN1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H22N4O3/c1-10-18-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)11-3-4-14(21)17-9-11/h11H,3-9H2,1-2H3,(H,17,21)
• InChIKey: PODCTBRXDNHKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}piperidin-2-one
• IUPAC传统名: 5-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}piperidin-2-one
• 别名: 2,3-dimethyl-7-[(6-oxopiperidin-3-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: 14.111899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7456828
• LogD (pH = 7.4): -1.7456701
• Log P: -1.7456698
• 摩尔折射率: 85.3992 cm^3
• 极化性: 32.187393 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: -1.99
• LOG S: -1.14
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1