1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 508196
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: n1c(c(cnc1C)CC)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CCc1cnc(nc1NCC(c1ccccc1Cl)O)C
• InChI: InChI=1S/C15H18ClN3O/c1-3-11-8-17-10(2)19-15(11)18-9-14(20)12-6-4-5-7-13(12)16/h4-8,14,20H,3,9H2,1-2H3,(H,17,18,19)
• InChIKey: ZKHOFUQMAUMHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethanol
• 别名: 1-(2-chlorophenyl)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 13.888791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5900147
• LogD (pH = 7.4): 3.2922175
• Log P: 3.3165512
• 摩尔折射率: 82.8761 cm^3
• 极化性: 30.810518 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.36
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5