4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-N-propylbenzene-1-sulfonamide

• ChemBase编号: 793077
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H20N4O4S/c1-2-8-20-26(24,25)13-5-3-12(4-6-13)17(23)21-9-7-14-15(10-21)18-11-19-16(14)22/h3-6,11,20H,2,7-10H2,1H3,(H,18,19,22)
• InChIKey: BWGXMHWMRPASDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-N-propylbenzene-1-sulfonamide
• IUPAC传统名: 4-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-N-propylbenzenesulfonamide
• 别名: 4-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.251622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.018180136
• LogD (pH = 7.4): 0.012862674
• Log P: 0.018250184
• 摩尔折射率: 97.8432 cm^3
• 极化性: 37.17128 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.31
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 4