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

• ChemBase编号: 850500
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(CN([C@H]2[C@@H](O)CCCC2)C)cn1)NCc1ccccc1
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-23(17-9-5-6-10-18(17)24)14-16-12-21-19(22-13-16)20-11-15-7-3-2-4-8-15/h2-4,7-8,12-13,17-18,24H,5-6,9-11,14H2,1H3,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: VTXSGQFMZFVTSC-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.30933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35838303
• LogD (pH = 7.4): 1.3740436
• Log P: 2.5915365
• 摩尔折射率: 98.3931 cm^3
• 极化性: 37.262077 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.3
• LOG S: -2.54
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6