2-methoxy-5-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol

• ChemBase编号: 781180
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-24-14-3-2-11(10-13(14)23)5-8-20-15-21-9-6-12(22-15)4-7-16(17,18)19/h2-3,6,9-10,23H,4-5,7-8H2,1H3,(H,20,21,22)
• InChIKey: MDMFPBVAOKKCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol
• IUPAC传统名: 2-methoxy-5-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol
• 别名: 2-methoxy-5-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.022191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2040474
• LogD (pH = 7.4): 3.2186027
• Log P: 3.2198336
• 摩尔折射率: 85.2765 cm^3
• 极化性: 30.770563 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7