(1S,2R)-2-({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase编号: 424228
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(ncc(CN([C@H]2[C@@H](O)CCCC2)C)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN([C@@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C19H25N3O2/c1-22(17-5-3-4-6-18(17)23)13-14-11-20-19(21-12-14)15-7-9-16(24-2)10-8-15/h7-12,17-18,23H,3-6,13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: BDEPKNJGYSREPN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC传统名: (1S,2R)-2-({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol
• 别名: (1S*,2R*)-2-[{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11299551
• LogD (pH = 7.4): 1.6686316
• Log P: 2.7789867
• 摩尔折射率: 105.515 cm^3
• 极化性: 37.481915 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.96
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5