(1r,4r)-4-{[6-(dimethylamino)pyrimidin-4-yl]amino}cyclohexan-1-ol

• ChemBase编号: 483622
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(cc(ncn1)N[C@@H]1CC[C@H](CC1)O)N(C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ncnc(c1)N(C)C
• InChI: InChI=1S/C12H20N4O/c1-16(2)12-7-11(13-8-14-12)15-9-3-5-10(17)6-4-9/h7-10,17H,3-6H2,1-2H3,(H,13,14,15)/t9-,10-
• InChIKey: KEECNOARAMIEIY-MGCOHNPYSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[6-(dimethylamino)pyrimidin-4-yl]amino}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{[6-(dimethylamino)pyrimidin-4-yl]amino}cyclohexan-1-ol
• 别名: trans-4-{[6-(dimethylamino)-4-pyrimidinyl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22494936
• LogD (pH = 7.4): 1.0594524
• Log P: 1.2320246
• 摩尔折射率: 70.6554 cm^3
• 极化性: 25.440067 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.08
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3