2-(pyridin-3-yl)-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethan-1-ol

• ChemBase编号: 538703
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H15F3N4O/c15-14(16,17)5-3-11-4-7-19-13(20-11)21-12(9-22)10-2-1-6-18-8-10/h1-2,4,6-8,12,22H,3,5,9H2,(H,19,20,21)
• InChIKey: MXFMVFOSRMKRIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4651453
• LogD (pH = 7.4): 1.5433165
• Log P: 1.5444015
• 摩尔折射率: 75.883 cm^3
• 极化性: 27.470388 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -0.93
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 6