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

• ChemBase编号: 500346
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c2c(ncn2CCNc2nccc(c2)C)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-15-8-9-22-19(12-15)23-10-11-27-14-25-20(17-6-4-3-5-7-17)21(27)18-13-24-16(2)26-18/h3-9,12-14H,10-11H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: JHOZDGGVMYCVFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.655293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2040523
• LogD (pH = 7.4): 2.921388
• Log P: 3.2339046
• 摩尔折射率: 108.1915 cm^3
• 极化性: 42.89962 Å^3
• 极化表面积: 71.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.75
• 极化表面积: 71.42 Å^2