dimethyl[(2-{[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methyl]amine

• ChemBase编号: 653902
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c2nc(c[nH]2)C)n(cnc1c1ccccc1)Cc1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1Cn1cnc(c1c1[nH]cc(n1)C)c1ccccc1)C
• InChI: InChI=1S/C23H25N5/c1-17-13-24-23(26-17)22-21(18-9-5-4-6-10-18)25-16-28(22)15-20-12-8-7-11-19(20)14-27(2)3/h4-13,16H,14-15H2,1-3H3,(H,24,26)
• InChIKey: ZULGIJOZJSRPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(2-{[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(2-{[5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazol-1-yl]methyl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-{2-[(4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)methyl]phenyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.422902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.240825
• LogD (pH = 7.4): 2.1964586
• Log P: 3.735069
• 摩尔折射率: 124.3544 cm^3
• 极化性: 45.457577 Å^3
• 极化表面积: 49.74 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: 3.58
• LOG S: -3.96
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6