2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-[2-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase编号: 576556
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: c1(nc(nc2c1cccn2)C)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: Cc1nc(NCC(c2ccccc2C(F)(F)F)O)c2c(n1)nccc2
• InChI: InChI=1S/C17H15F3N4O/c1-10-23-15-12(6-4-8-21-15)16(24-10)22-9-14(25)11-5-2-3-7-13(11)17(18,19)20/h2-8,14,25H,9H2,1H3,(H,21,22,23,24)
• InChIKey: XFHDTUQHNQKYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-[2-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-[2-(trifluoromethyl)phenyl]ethanol
• 别名: 2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.899068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2522995
• LogD (pH = 7.4): 3.2523682
• Log P: 3.2523694
• 摩尔折射率: 89.8969 cm^3
• 极化性: 32.328617 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: 1.76
• LOG S: -4.22
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5