3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol

• ChemBase编号: 567769
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(c(c(cnc1CNc1nc(ccn1)CCC(F)(F)F)C)O)C
• Canonical SMILES: Cc1cnc(c(c1O)C)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c1-9-7-20-12(10(2)13(9)23)8-21-14-19-6-4-11(22-14)3-5-15(16,17)18/h4,6-7H,3,5,8H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: AEXGYRVIQYMHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol
• IUPAC传统名: 3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol
• 别名: 3,5-dimethyl-2-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.792333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9655042
• LogD (pH = 7.4): 2.979132
• Log P: 2.979486
• 摩尔折射率: 81.4616 cm^3
• 极化性: 29.12899 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.95
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5