(2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2-phenylethan-1-ol

• ChemBase编号: 772594
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H20N4O/c1-13-8-9-16(14(2)21-13)17-10-11-20-19(22-17)23-18(12-24)15-6-4-3-5-7-15/h3-11,18,24H,12H2,1-2H3,(H,20,22,23)/t18-/m1/s1
• InChIKey: SRPJWHMQZNLWPW-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2-phenylethan-1-ol
• IUPAC传统名: (2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2-phenylethanol
• 别名: (2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.325225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.884173
• LogD (pH = 7.4): 2.362172
• Log P: 2.3735814
• 摩尔折射率: 95.2275 cm^3
• 极化性: 37.179935 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.86
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5