4-(2-methyl-1H-imidazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]aniline

• ChemBase编号: 842801
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(c(ncc1)C)c1ccc(NCc2n(ccn2)C)cc1
• Canonical SMILES: Cn1ccnc1CNc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C15H17N5/c1-12-16-8-10-20(12)14-5-3-13(4-6-14)18-11-15-17-7-9-19(15)2/h3-10,18H,11H2,1-2H3
• InChIKey: ICRAREYNBAIUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]aniline
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-N-[(1-methylimidazol-2-yl)methyl]aniline
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2760582
• LogD (pH = 7.4): 1.0826408
• Log P: 1.2350987
• 摩尔折射率: 90.432 cm^3
• 极化性: 30.326847 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.23
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4