1-[2-({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol

• ChemBase编号: 456981
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c2c(OC)cccc2)ncc(cn1)CN(CCC1(O)CCCC1)C
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-23(12-11-20(24)9-5-6-10-20)15-16-13-21-19(22-14-16)17-7-3-4-8-18(17)25-2/h3-4,7-8,13-14,24H,5-6,9-12,15H2,1-2H3
• InChIKey: OETKLSBYCYFQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• IUPAC传统名: 1-[2-({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• 别名: 1-{2-[{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15425155
• LogD (pH = 7.4): 1.9241122
• Log P: 2.5964885
• 摩尔折射率: 110.5998 cm^3
• 极化性: 39.333168 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.96
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7