2-methyl-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 385777
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCc3c(=O)[nH]c(nc3CC2)C)ccc1
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H20N8O2/c1-11-19-16-7-9-25(8-6-15(16)17(27)20-11)18(28)21-13-4-3-5-14(10-13)26-12(2)22-23-24-26/h3-5,10H,6-9H2,1-2H3,(H,21,28)(H,19,20,27)
• InChIKey: HYPZNTMJHKMSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-methyl-N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.231164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36819947
• LogD (pH = 7.4): -0.3737449
• Log P: -0.36811495
• 摩尔折射率: 106.7088 cm^3
• 极化性: 38.455765 Å^3
• 极化表面积: 117.4 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: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.51
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 2