(1r,4r)-4-{[(trimethylpyrimidin-4-yl)amino]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 465419
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(nc(c1C)C)C)NC[C@H]1CC[C@H](C(=O)N)CC1
• Canonical SMILES: Cc1nc(NC[C@@H]2CC[C@H](CC2)C(=O)N)c(c(n1)C)C
• InChI: InChI=1S/C15H24N4O/c1-9-10(2)18-11(3)19-15(9)17-8-12-4-6-13(7-5-12)14(16)20/h12-13H,4-8H2,1-3H3,(H2,16,20)(H,17,18,19)/t12-,13-
• InChIKey: JKCOAGIEJYXOPM-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(trimethylpyrimidin-4-yl)amino]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-{[(trimethylpyrimidin-4-yl)amino]methyl}cyclohexane-1-carboxamide
• 别名: trans-4-{[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.803465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5475122
• LogD (pH = 7.4): 1.8055336
• Log P: 1.9231981
• 摩尔折射率: 81.2938 cm^3
• 极化性: 30.183704 Å^3
• 极化表面积: 80.9 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: 1.78
• LOG S: -2.84
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4