N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 392074
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(cc(n1)C)NCCc1ncc[nH]1)N1CCCCC1
• Canonical SMILES: Cc1cc(NCCc2ncc[nH]2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H22N6/c1-12-11-14(16-6-5-13-17-7-8-18-13)20-15(19-12)21-9-3-2-4-10-21/h7-8,11H,2-6,9-10H2,1H3,(H,17,18)(H,16,19,20)
• InChIKey: SJMOTVSVVOPTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.640509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96763176
• LogD (pH = 7.4): 1.0895131
• Log P: 1.8017195
• 摩尔折射率: 85.9315 cm^3
• 极化性: 31.07303 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.67
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5