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

• ChemBase编号: 832702
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(c1c(O)cccc1)C
• Canonical SMILES: CC(c1ccccc1O)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O/c1-10(12-4-2-3-5-13(12)22)20-14-19-9-7-11(21-14)6-8-15(16,17)18/h2-5,7,9-10,22H,6,8H2,1H3,(H,19,20,21)
• InChIKey: QMLSHLGAVABYCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.201789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4920046
• LogD (pH = 7.4): 3.4984884
• Log P: 3.5054185
• 摩尔折射率: 78.4771 cm^3
• 极化性: 28.27692 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 2.64
• LOG S: -3.15
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5