N-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethane-1-sulfonamide

• ChemBase编号: 688184
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCS(=O)(=O)NC)c1c(C)cccc1
• Canonical SMILES: CNS(=O)(=O)CCNc1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C17H20N6O2S/c1-13-5-3-4-6-16(13)23-12-14(11-21-23)15-7-8-19-17(22-15)20-9-10-26(24,25)18-2/h3-8,11-12,18H,9-10H2,1-2H3,(H,19,20,22)
• InChIKey: IJFVZXISYFARST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-({4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)ethanesulfonamide
• 别名: N-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.562549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5004487
• LogD (pH = 7.4): 1.5026511
• Log P: 1.502706
• 摩尔折射率: 102.1476 cm^3
• 极化性: 40.30789 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.23
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6