[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 529291
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(ncc(cn1)CN(Cc1n(ccn1)CC)C)N1CCCCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C17H26N6/c1-3-22-10-7-18-16(22)14-21(2)13-15-11-19-17(20-12-15)23-8-5-4-6-9-23/h7,10-12H,3-6,8-9,13-14H2,1-2H3
• InChIKey: CJDAKPKIIHOYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0870963
• LogD (pH = 7.4): 1.8565264
• Log P: 1.8879818
• 摩尔折射率: 94.3213 cm^3
• 极化性: 35.212418 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.33
• LOG S: -2.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6