[(1r,4r)-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol

• ChemBase编号: 863795
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(c(ncnc1C)NC[C@H]1CC[C@@H](CC1)CO)C
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNc1ncnc(c1C)C
• InChI: InChI=1S/C14H23N3O/c1-10-11(2)16-9-17-14(10)15-7-12-3-5-13(8-18)6-4-12/h9,12-13,18H,3-8H2,1-2H3,(H,15,16,17)/t12-,13-
• InChIKey: SCGIHWIORFKMGF-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: [(1r,4r)-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol
• IUPAC传统名: [(1r,4r)-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol
• 别名: (trans-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}cyclohexyl)methanol

理论计算性质

JChem

• Acid pKa: 17.643053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2540799
• LogD (pH = 7.4): 1.7902129
• Log P: 1.8043401
• 摩尔折射率: 75.0076 cm^3
• 极化性: 27.824997 Å^3
• 极化表面积: 58.04 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: 2.54
• LOG S: -3.05
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4