N,N-dimethyl-4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide

• ChemBase编号: 755732
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2cnccc2)CC1)N(C)C
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)N(C)C)c1cccnc1
• InChI: InChI=1S/C14H17N5O3S/c1-18(2)23(21,22)19-7-5-11-12(9-19)16-13(17-14(11)20)10-4-3-6-15-8-10/h3-4,6,8H,5,7,9H2,1-2H3,(H,16,17,20)
• InChIKey: LKDAUEPMYWAWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.950644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3752749
• LogD (pH = 7.4): -1.3841076
• Log P: -1.3734242
• 摩尔折射率: 86.0187 cm^3
• 极化性: 33.137905 Å^3
• 极化表面积: 94.97 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.28
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1