2-(4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 713154
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nc(cc(n1)C)N[C@@H](CCSC)CO)c1c(O)cccc1
• Canonical SMILES: CSCC[C@H](Nc1cc(C)nc(n1)c1ccccc1O)CO
• InChI: InChI=1S/C16H21N3O2S/c1-11-9-15(18-12(10-20)7-8-22-2)19-16(17-11)13-5-3-4-6-14(13)21/h3-6,9,12,20-21H,7-8,10H2,1-2H3,(H,17,18,19)/t12-/m0/s1
• InChIKey: YNEVBRLKEGWUTP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3542557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4909422
• LogD (pH = 7.4): 2.4668765
• Log P: 2.65929
• 摩尔折射率: 103.0129 cm^3
• 极化性: 35.205627 Å^3
• 极化表面积: 78.27 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: 3
• Log P: 2.68
• LOG S: -1.39
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7