5-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,2-oxazole-4-sulfonamide

• ChemBase编号: 328463
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: S(=O)(=O)(c1c(onc1)C)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NS(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C16H17N5O3S/c1-10-14(8-18-16(20-10)13-4-6-17-7-5-13)11(2)21-25(22,23)15-9-19-24-12(15)3/h4-9,11,21H,1-3H3
• InChIKey: FAMHEPYIPLDVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.39263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0238236
• LogD (pH = 7.4): 0.98874104
• Log P: 1.0270556
• 摩尔折射率: 103.2457 cm^3
• 极化性: 36.03649 Å^3
• 极化表面积: 110.87 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: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 4