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

• ChemBase编号: 533100
• 分子式: C12H18N4O4S
• 平均质量: 314.36072
• 单一同位素质量: 314.10487608
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCCS(=O)(=O)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C12H18N4O4S/c1-8-14-10-7-16(5-4-9(10)12(18)15-8)11(17)3-2-6-21(13,19)20/h2-7H2,1H3,(H2,13,19,20)(H,14,15,18)
• InChIKey: IWGBCSZCPOQTSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6523967
• LogD (pH = 7.4): -2.658086
• Log P: -2.6523201
• 摩尔折射率: 76.422 cm^3
• 极化性: 29.747915 Å^3
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.71
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 4