N-methyl-N-(4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methanesulfonamide

• ChemBase编号: 466270
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C16H18N4O4S/c1-19(25(2,23)24)12-5-3-11(4-6-12)16(22)20-8-7-13-14(9-20)17-10-18-15(13)21/h3-6,10H,7-9H2,1-2H3,(H,17,18,21)
• InChIKey: RWUYGOPKPDXEHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.21
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0940285
• LogD (pH = 7.4): -1.0981166
• Log P: -1.0939717
• 摩尔折射率: 93.0959 cm^3
• 极化性: 35.37171 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.365077
• 质子受体: 5