5-methanesulfonyl-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 629452
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCc1nc(n[nH]1)c1ccccc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCc1[nH]nc(n1)c1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C16H18N6O2S/c1-11-18-10-13(25(2,23)24)16(19-11)17-9-8-14-20-15(22-21-14)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)(H,20,21,22)
• InChIKey: DBIYIJGTVCLNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.283068
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7015864
• LogD (pH = 7.4): 1.7014451
• Log P: 1.7020024
• 摩尔折射率: 108.7692 cm^3
• 极化性: 36.846256 Å^3
• 极化表面积: 113.52 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: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.26
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6