4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 654749
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1ccc(S(=O)(=O)N)cc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N4O4S/c1-10-18-14-7-9-20(8-6-13(14)15(21)19-10)16(22)11-2-4-12(5-3-11)25(17,23)24/h2-5H,6-9H2,1H3,(H2,17,23,24)(H,18,19,21)
• InChIKey: YMPIUTOIOXKSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}benzenesulfonamide
• 别名: 4-[(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.154279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97618663
• LogD (pH = 7.4): -0.9828251
• Log P: -0.97609776
• 摩尔折射率: 93.0298 cm^3
• 极化性: 35.343052 Å^3
• 极化表面积: 121.93 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: 2
• Log P: -0.82
• LOG S: -2.45
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 2