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

• ChemBase编号: 532171
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1ccc(NS(=O)(=O)CC)cc1)CC2
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H18N4O4S/c1-2-25(23,24)19-12-5-3-11(4-6-12)16(22)20-8-7-13-14(9-20)17-10-18-15(13)21/h3-6,10,19H,2,7-9H2,1H3,(H,17,18,21)
• InChIKey: JPLMDIYLTVCFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.966849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80878705
• LogD (pH = 7.4): -0.81900114
• Log P: -0.8086507
• 摩尔折射率: 93.0716 cm^3
• 极化性: 35.37244 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.72
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 3