5-methanesulfonyl-N,2-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 822098
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: c1(c(nc(nc1)C)N(Cc1cc(n[nH]1)c1sccc1)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1[nH]nc(c1)c1cccs1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H17N5O2S2/c1-10-16-8-14(24(3,21)22)15(17-10)20(2)9-11-7-12(19-18-11)13-5-4-6-23-13/h4-8H,9H2,1-3H3,(H,18,19)
• InChIKey: ZPVOGDBKIBQYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N,2-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N,2-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrimidin-4-amine
• 别名: N,2-dimethyl-5-(methylsulfonyl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.6866045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8321838
• LogD (pH = 7.4): 1.8324323
• Log P: 1.8324376
• 摩尔折射率: 95.924 cm^3
• 极化性: 37.149605 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 1.37
• LOG S: -3.64
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5