(2S)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 837228
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nc(cc(n1)C)N[C@@H](CCSC)CO)c1cnccc1
• Canonical SMILES: CSCC[C@H](Nc1cc(C)nc(n1)c1cccnc1)CO
• InChI: InChI=1S/C15H20N4OS/c1-11-8-14(18-13(10-20)5-7-21-2)19-15(17-11)12-4-3-6-16-9-12/h3-4,6,8-9,13,20H,5,7,10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
• InChIKey: OPMUNWFKMRBWNS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.104054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3699287
• LogD (pH = 7.4): 1.8693404
• Log P: 1.8815194
• 摩尔折射率: 98.8751 cm^3
• 极化性: 33.704464 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.95
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7