N,N-dimethyl-4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide

• ChemBase编号: 539067
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1)N(C)C
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C15H18N4O3S/c1-18(2)23(21,22)19-9-8-12-13(10-19)16-14(17-15(12)20)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,17,20)
• InChIKey: YNASUZBDQDBCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• 别名: N,N-dimethyl-4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.005578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15587507
• LogD (pH = 7.4): -0.16516376
• Log P: -0.15575175
• 摩尔折射率: 88.1756 cm^3
• 极化性: 33.999847 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.19
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1