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

• ChemBase编号: 791630
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Nc1cc3c(OCO3)cc1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O4/c1-11-19-14-6-8-22(7-5-13(14)17(23)21(11)2)18(24)20-12-3-4-15-16(9-12)26-10-25-15/h3-4,9H,5-8,10H2,1-2H3,(H,20,24)
• InChIKey: JMUALSLWFAJAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-2,3-dimethyl-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: 13.481746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.318301
• LogD (pH = 7.4): 0.31830513
• Log P: 0.31830552
• 摩尔折射率: 95.9968 cm^3
• 极化性: 35.68322 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.02
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 1