1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-sulfonamide

• ChemBase编号: 531475
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: Cc1nc(ncc1C(NS(=O)(=O)c1c(C)nn(c1C)C)C)c1ccncc1
• InChI: InChI=1S/C18H22N6O2S/c1-11-16(10-20-18(21-11)15-6-8-19-9-7-15)12(2)23-27(25,26)17-13(3)22-24(5)14(17)4/h6-10,12,23H,1-5H3
• InChIKey: VDHPDXSFYABWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazole-4-sulfonamide
• 别名: 1,3,5-trimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.289408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1043808
• LogD (pH = 7.4): 1.1021824
• Log P: 1.1073031
• 摩尔折射率: 125.2986 cm^3
• 极化性: 40.351093 Å^3
• 极化表面积: 102.66 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 4