7-(3-chloropyridine-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 669209
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(Cl)cncc1)CC2)C)C
• Canonical SMILES: Clc1cnccc1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H17ClN4O2/c1-10-19-14-5-8-21(7-4-12(14)15(22)20(10)2)16(23)11-3-6-18-9-13(11)17/h3,6,9H,4-5,7-8H2,1-2H3
• InChIKey: NQAIMFJUZLRLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chloropyridine-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(3-chloropyridine-4-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(3-chloroisonicotinoyl)-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.027834997
• LogD (pH = 7.4): 0.027918695
• Log P: 0.027919762
• 摩尔折射率: 88.4165 cm^3
• 极化性: 32.88027 Å^3
• 极化表面积: 65.87 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: 0
• Log P: -0.2
• LOG S: -2.77
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 1