(1S,2S)-2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}cyclohexan-1-ol

• ChemBase编号: 738263
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(nc(cc1N[C@@H]1[C@@H](O)CCCC1)CC)N(C)C
• Canonical SMILES: CCc1cc(N[C@H]2CCCC[C@@H]2O)nc(n1)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-4-10-9-13(17-14(15-10)18(2)3)16-11-7-5-6-8-12(11)19/h9,11-12,19H,4-8H2,1-3H3,(H,15,16,17)/t11-,12-/m0/s1
• InChIKey: JDSRTHOXBLBFJV-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7386731
• LogD (pH = 7.4): 2.044588
• Log P: 2.460074
• 摩尔折射率: 79.1983 cm^3
• 极化性: 29.043535 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: 3.07
• LOG S: -3.75
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4