4-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 740870
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2)C)c2cnccc2)cc1)N
• Canonical SMILES: Cc1cc(NCc2ccc(cc2)S(=O)(=O)N)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H17N5O2S/c1-12-9-16(22-17(21-12)14-3-2-8-19-11-14)20-10-13-4-6-15(7-5-13)25(18,23)24/h2-9,11H,10H2,1H3,(H2,18,23,24)(H,20,21,22)
• InChIKey: KANSPAUMHDQYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide
• 别名: 4-{[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4256941
• LogD (pH = 7.4): 1.9311903
• Log P: 1.94423
• 摩尔折射率: 107.8458 cm^3
• 极化性: 37.5246 Å^3
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 5