5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 526971
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)cc(c1C)C)N
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H19N5O4S/c1-8-5-10(6-13(9(8)2)26(18,24)25)15(23)21-4-3-11-12(7-21)19-16(17)20-14(11)22/h5-6H,3-4,7H2,1-2H3,(H2,18,24,25)(H3,17,19,20,22)
• InChIKey: HBCDYBMZVJPFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,3-dimethylbenzenesulfonamide
• 别名: 5-[(2-amino-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.047306
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2934198
• LogD (pH = 7.4): -0.29428172
• Log P: -0.2855936
• 摩尔折射率: 97.0456 cm^3
• 极化性: 36.357586 Å^3
• 极化表面积: 147.95 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: 3
• Log P: -0.39
• LOG S: -2.93
• 极化表面积: 152.24 Å^2
• 可自由旋转的化学键: 2