4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol

• ChemBase编号: 408188
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNc1nccc(n1)CCC(F)(F)F)O
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)7-5-11-6-8-19-14(21-11)20-9-13(23)10-1-3-12(22)4-2-10/h1-4,6,8,13,22-23H,5,7,9H2,(H,19,20,21)
• InChIKey: VUTLQBMPAPLNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol
• IUPAC传统名: 4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol
• 别名: 4-(1-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.471602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4435978
• LogD (pH = 7.4): 2.4546723
• Log P: 2.4585087
• 摩尔折射率: 80.0208 cm^3
• 极化性: 28.971777 Å^3
• 极化表面积: 78.27 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: 3
• Log P: 1.73
• LOG S: -2.48
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6