1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine

• ChemBase编号: 619891
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(N2CCC(CC2)NCCCc2ncc[nH]2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C17H26N6/c1-13-12-14(2)22-17(21-13)23-10-5-15(6-11-23)18-7-3-4-16-19-8-9-20-16/h8-9,12,15,18H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: WKQCLSMKQRCYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.758477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3715365
• LogD (pH = 7.4): -1.9340266
• Log P: 0.9479073
• 摩尔折射率: 92.7851 cm^3
• 极化性: 35.066074 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.0
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6