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

• ChemBase编号: 396443
• 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)c2ccncc2)CC1)N(C)C
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)N(C)C)c1ccncc1
• InChI: InChI=1S/C14H17N5O3S/c1-18(2)23(21,22)19-8-5-11-12(9-19)16-13(17-14(11)20)10-3-6-15-7-4-10/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,17,20)
• InChIKey: WSESFFDEPBKZSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.993791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3783505
• LogD (pH = 7.4): -1.3831525
• Log P: -1.3734242
• 摩尔折射率: 86.0187 cm^3
• 极化性: 33.136795 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: -0.98
• LOG S: -2.12
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1