4-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-1-hydroxyethyl)phenol

• ChemBase编号: 617523
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNc1nccc(n1)c1ccc(nc1C)C)O
• InChI: InChI=1S/C19H20N4O2/c1-12-3-8-16(13(2)22-12)17-9-10-20-19(23-17)21-11-18(25)14-4-6-15(24)7-5-14/h3-10,18,24-25H,11H2,1-2H3,(H,20,21,23)
• InChIKey: ZDUOUADFXZQFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471699
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5795906
• LogD (pH = 7.4): 2.0549476
• Log P: 2.0700161
• 摩尔折射率: 97.2084 cm^3
• 极化性: 37.759438 Å^3
• 极化表面积: 91.16 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: 5
• 质子供体: 3
• Log P: 2.08
• LOG S: -2.85
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5