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

• ChemBase编号: 616420
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(ncc(CN([C@H]2[C@@H](O)CCCC2)C)cn1)SCc1ccccc1
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-22(17-9-5-6-10-18(17)23)13-16-11-20-19(21-12-16)24-14-15-7-3-2-4-8-15/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-14H2,1H3/t17-,18+/m1/s1
• InChIKey: JJPSRIYAUOWPQQ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81440276
• LogD (pH = 7.4): 2.5741708
• Log P: 3.6431975
• 摩尔折射率: 101.0074 cm^3
• 极化性: 39.204357 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.33
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6