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

• ChemBase编号: 334007
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(c1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1C(CNc1nccc(n1)c1ccc(nc1C)C)O
• InChI: InChI=1S/C20H22N4O2/c1-13-8-9-15(14(2)23-13)17-10-11-21-20(24-17)22-12-18(25)16-6-4-5-7-19(16)26-3/h4-11,18,25H,12H2,1-3H3,(H,21,22,24)
• InChIKey: ORWQDZLCPCWMIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7255309
• LogD (pH = 7.4): 2.2044873
• Log P: 2.2159102
• 摩尔折射率: 101.6907 cm^3
• 极化性: 39.676758 Å^3
• 极化表面积: 80.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 80.16 Å^2
• 可自由旋转的化学键: 6