N-benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase编号: 687693
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N1CCc2c(=O)[nH]c(nc2CC1)C)NCc1ccccc1
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H20N4O3S/c1-12-18-15-8-10-20(9-7-14(15)16(21)19-12)24(22,23)17-11-13-5-3-2-4-6-13/h2-6,17H,7-11H2,1H3,(H,18,19,21)
• InChIKey: MZAPRUDWRUWKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC传统名: N-benzyl-2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• 别名: N-benzyl-2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.222248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44925025
• LogD (pH = 7.4): -0.45491692
• Log P: -0.4491694
• 摩尔折射率: 92.0864 cm^3
• 极化性: 35.844856 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.22
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2