N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 693092
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1ncc[nH]1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H22N6/c1-11-19-13(12-3-5-16-6-4-12)9-15(20-11)21(2)10-14-17-7-8-18-14/h7-9,12,16H,3-6,10H2,1-2H3,(H,17,18)
• InChIKey: DCPXXILVFNFJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.609403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7527475
• LogD (pH = 7.4): -1.1858885
• Log P: 1.3367599
• 摩尔折射率: 84.0063 cm^3
• 极化性: 31.455053 Å^3
• 极化表面积: 69.73 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -1.72
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4