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

• ChemBase编号: 351520
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(nc(nc(c1)C(C)C)C)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1cc(nc(n1)C)C(C)C)CO
• InChI: InChI=1S/C13H23N3OS/c1-9(2)12-7-13(15-10(3)14-12)16-11(8-17)5-6-18-4/h7,9,11,17H,5-6,8H2,1-4H3,(H,14,15,16)/t11-/m0/s1
• InChIKey: FZXJYRMNAOZOQZ-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.104161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2161604
• LogD (pH = 7.4): 2.3708818
• Log P: 2.4575784
• 摩尔折射率: 79.4467 cm^3
• 极化性: 29.771652 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.29
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7