[1-(1H-imidazol-1-yl)propan-2-yl]({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 491862
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(c(ncc1)C)c1c(CNC(Cn2cncc2)C)cccc1
• Canonical SMILES: CC(Cn1ccnc1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H21N5/c1-14(12-21-9-7-18-13-21)20-11-16-5-3-4-6-17(16)22-10-8-19-15(22)2/h3-10,13-14,20H,11-12H2,1-2H3
• InChIKey: WNMCKKBHALJYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-imidazol-1-yl)propan-2-yl]({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: [1-(imidazol-1-yl)propan-2-yl]({[2-(2-methylimidazol-1-yl)phenyl]methyl})amine
• 别名: 1-(1H-imidazol-1-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7811089
• LogD (pH = 7.4): -0.3516634
• Log P: 1.7413259
• 摩尔折射率: 98.0544 cm^3
• 极化性: 34.417194 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.94
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6