4-oxo-4-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butane-1-sulfonamide

• ChemBase编号: 510576
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CCCS(=O)(=O)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H19N5O4S/c17-26(24,25)8-2-4-14(22)21-7-5-12-13(10-21)19-15(20-16(12)23)11-3-1-6-18-9-11/h1,3,6,9H,2,4-5,7-8,10H2,(H2,17,24,25)(H,19,20,23)
• InChIKey: BURRQGLVMBCJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[4-oxo-2-(pyridin-3-yl)-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-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]butane-1-sulfonamide
• 别名: 4-oxo-4-[4-oxo-2-(3-pyridinyl)-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.95034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0176678
• LogD (pH = 7.4): -2.0265093
• Log P: -2.015818
• 摩尔折射率: 94.9356 cm^3
• 极化性: 36.55115 Å^3
• 极化表面积: 134.82 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: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.75
• 极化表面积: 139.11 Å^2
• 可自由旋转的化学键: 5