3-(5-ethyl-2-methylpyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 436813
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c2cc(cc(c2)CCC2NCCCC2)O)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1c1cc(CCC2CCCCN2)cc(c1)O)C
• InChI: InChI=1S/C20H27N3O/c1-3-16-13-22-14(2)23-20(16)17-10-15(11-19(24)12-17)7-8-18-6-4-5-9-21-18/h10-13,18,21,24H,3-9H2,1-2H3
• InChIKey: XSEOYYFRVVEUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-2-methylpyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(5-ethyl-2-methylpyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(5-ethyl-2-methylpyrimidin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.575879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96274686
• LogD (pH = 7.4): 1.5969591
• Log P: 3.4226859
• 摩尔折射率: 98.1502 cm^3
• 极化性: 39.1204 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -2.83
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5