4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide

• ChemBase编号: 866201
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(ncc2CCC)C)cc1)N
• Canonical SMILES: CCCc1cnc(nc1NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H20N4O2S/c1-3-4-13-10-17-11(2)19-15(13)18-9-12-5-7-14(8-6-12)22(16,20)21/h5-8,10H,3-4,9H2,1-2H3,(H2,16,20,21)(H,17,18,19)
• InChIKey: MEMKVTRNXCCSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}benzenesulfonamide
• 别名: 4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7595842
• LogD (pH = 7.4): 2.4503272
• Log P: 2.474215
• 摩尔折射率: 88.8677 cm^3
• 极化性: 33.60406 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.39
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6