2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase编号: 553900
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: C(c1cc(C(CNc2ncnc(c2)COC)O)ccc1)(F)(F)F
• Canonical SMILES: COCc1ncnc(c1)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C15H16F3N3O2/c1-23-8-12-6-14(21-9-20-12)19-7-13(22)10-3-2-4-11(5-10)15(16,17)18/h2-6,9,13,22H,7-8H2,1H3,(H,19,20,21)
• InChIKey: BWUSKFKEBCNKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-[3-(trifluoromethyl)phenyl]ethanol
• 别名: 2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-1-[3-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.02126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0306153
• LogD (pH = 7.4): 2.0460064
• Log P: 2.0462065
• 摩尔折射率: 80.8233 cm^3
• 极化性: 29.100374 Å^3
• 极化表面积: 67.27 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: 2
• Log P: 1.82
• LOG S: -2.42
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7