2,3-dimethyl-7-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 566497
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(=O)n(c(nc1CCN(CC2)Cc1ccc(c2nn[nH]n2)cc1)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H21N7O/c1-12-19-16-8-10-25(9-7-15(16)18(26)24(12)2)11-13-3-5-14(6-4-13)17-20-22-23-21-17/h3-6H,7-11H2,1-2H3,(H,20,21,22,23)
• InChIKey: CZUSHMJHAZJQPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4214644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6593342
• LogD (pH = 7.4): -0.20710635
• Log P: -0.0056302906
• 摩尔折射率: 112.8017 cm^3
• 极化性: 37.67799 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.64
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3