3-{methyl[2-(trifluoromethyl)pyrimidin-4-yl]amino}-1-phenylpropan-1-ol

• ChemBase编号: 731613
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1c(C(F)(F)F)nccc1N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(c1ccnc(n1)C(F)(F)F)CCC(c1ccccc1)O
• InChI: InChI=1S/C15H16F3N3O/c1-21(10-8-12(22)11-5-3-2-4-6-11)13-7-9-19-14(20-13)15(16,17)18/h2-7,9,12,22H,8,10H2,1H3
• InChIKey: ODPBZWXUQXPUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(trifluoromethyl)pyrimidin-4-yl]amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{methyl[2-(trifluoromethyl)pyrimidin-4-yl]amino}-1-phenylpropan-1-ol
• 别名: 3-{methyl[2-(trifluoromethyl)pyrimidin-4-yl]amino}-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6158257
• LogD (pH = 7.4): 3.6158724
• Log P: 3.6158729
• 摩尔折射率: 78.5395 cm^3
• 极化性: 28.351688 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.38
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6