(1R,2R)-2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 396026
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(nc(c(c1NC[C@@H]1[C@H](O)CCCC1)C)C)N(C)C
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H26N4O/c1-10-11(2)17-15(19(3)4)18-14(10)16-9-12-7-5-6-8-13(12)20/h12-13,20H,5-9H2,1-4H3,(H,16,17,18)/t12-,13-/m1/s1
• InChIKey: ZHRKEHKOFZRMOO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)cyclohexan-1-ol
• 别名: (1R*,2R*)-2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.910805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6082607
• LogD (pH = 7.4): 1.9200907
• Log P: 2.317714
• 摩尔折射率: 84.5526 cm^3
• 极化性: 30.80735 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.18
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4