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

• ChemBase编号: 494675
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(n(nnn1)c1ccccc1)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H19N7O/c1-12-18-15-9-11-23(10-8-14(15)16(25)22(12)2)17-19-20-21-24(17)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
• InChIKey: YUNGILPILFBBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(1-phenyl-1,2,3,4-tetrazol-5-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(1-phenyl-1H-tetrazol-5-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1732658
• LogD (pH = 7.4): 1.1732732
• Log P: 1.1732733
• 摩尔折射率: 97.7336 cm^3
• 极化性: 35.454056 Å^3
• 极化表面积: 79.51 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.76
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2