N-methyl-N-{1-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propan-2-yl}aniline

• ChemBase编号: 848827
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c2n(CC(N(c3ccccc3)C)C)ccn2)c(nc[nH]1)C
• Canonical SMILES: CC(N(c1ccccc1)C)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H21N5/c1-13(21(3)15-7-5-4-6-8-15)11-22-10-9-18-17(22)16-14(2)19-12-20-16/h4-10,12-13H,11H2,1-3H3,(H,19,20)
• InChIKey: YWKSABVILGPFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propan-2-yl}aniline
• IUPAC传统名: N-methyl-N-{1-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propan-2-yl}aniline
• 别名: N-methyl-N-[1-methyl-2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]aniline

理论计算性质

JChem

• Acid pKa: 12.18991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7608958
• LogD (pH = 7.4): 2.34799
• Log P: 2.3624632
• 摩尔折射率: 99.3713 cm^3
• 极化性: 34.01779 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.9
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5