ethyl({3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropyl})methylamine

• ChemBase编号: 837793
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(n(cnc1c1ccccc1)CC(CN(CC)C)C)c1n(cnc1)CC
• Canonical SMILES: CCN(CC(Cn1cnc(c1c1cncn1CC)c1ccccc1)C)C
• InChI: InChI=1S/C21H29N5/c1-5-24(4)13-17(3)14-26-16-23-20(18-10-8-7-9-11-18)21(26)19-12-22-15-25(19)6-2/h7-12,15-17H,5-6,13-14H2,1-4H3
• InChIKey: NKLWIFGIRHJNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropyl})methylamine
• IUPAC传统名: ethyl({3-[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]-2-methylpropyl})methylamine
• 别名: N-ethyl-3-(3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)-N,2-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9551497
• LogD (pH = 7.4): 0.26367003
• Log P: 2.9755049
• 摩尔折射率: 108.2145 cm^3
• 极化性: 43.911804 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.02
• LOG S: -5.04
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8