N-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridin-3-amine

• ChemBase编号: 514972
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCNc1cnccc1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(CCNc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-12-23-20(25-15)19-18(16-6-3-2-4-7-16)24-14-26(19)11-10-22-17-8-5-9-21-13-17/h2-9,12-14,22H,10-11H2,1H3,(H,23,25)
• InChIKey: JVZDCDSXWWJIFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.427847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.518297
• LogD (pH = 7.4): 2.1145065
• Log P: 2.1260257
• 摩尔折射率: 113.325 cm^3
• 极化性: 40.42582 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6