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

• ChemBase编号: 326922
• 分子式: C13H13F3N4O
• 平均质量: 298.2637296
• 单一同位素质量: 298.10414572
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1c(nccc1)O
• Canonical SMILES: Oc1ncccc1CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H13F3N4O/c14-13(15,16)5-3-10-4-7-18-12(20-10)19-8-9-2-1-6-17-11(9)21/h1-2,4,6-7H,3,5,8H2,(H,17,21)(H,18,19,20)
• InChIKey: FUEONKFNSVMMND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.926782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4512286
• LogD (pH = 7.4): 2.4653168
• Log P: 2.4656286
• 摩尔折射率: 72.2149 cm^3
• 极化性: 25.653637 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: 0.17
• LOG S: -1.52
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5