7-(4-chloro-1H-pyrazole-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 322585
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(c[nH]n1)Cl)CC2)C)C
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C14H16ClN5O2/c1-8-17-11-4-6-20(5-3-9(11)13(21)19(8)2)14(22)12-10(15)7-16-18-12/h7H,3-6H2,1-2H3,(H,16,18)
• InChIKey: IXLZIFMAEVULGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(4-chloro-1H-pyrazol-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: 10.116741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06438604
• LogD (pH = 7.4): -0.0652003
• Log P: -0.06437349
• 摩尔折射率: 83.8888 cm^3
• 极化性: 30.66421 Å^3
• 极化表面积: 81.66 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: -0.31
• LOG S: -2.59
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 1