4-oxo-4-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}butane-1-sulfonamide

• ChemBase编号: 859661
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCCS(=O)(=O)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H20N4O4S/c18-26(24,25)10-4-7-15(22)21-9-8-13-14(11-21)19-16(20-17(13)23)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H2,18,24,25)(H,19,20,23)
• InChIKey: DFGBTHRDMQQVPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.005169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79826784
• LogD (pH = 7.4): -0.8075669
• Log P: -0.79814565
• 摩尔折射率: 97.0925 cm^3
• 极化性: 37.404064 Å^3
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.35
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5