7-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 573800
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1c(cc(n3nnnc3)cc1)O)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C17H17N7O3/c1-10-19-14-5-7-23(6-4-12(14)16(26)20-10)17(27)13-3-2-11(8-15(13)25)24-9-18-21-22-24/h2-3,8-9,25H,4-7H2,1H3,(H,19,20,26)
• InChIKey: VEKDBQDLCFVVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 7.9751873
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.19970977
• LogD (pH = 7.4): -0.30042303
• Log P: -0.19826953
• 摩尔折射率: 99.7877 cm^3
• 极化性: 35.99729 Å^3
• 极化表面积: 125.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.17
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 2