5-ethyl-2-{5-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 700816
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncc(cc1)CC)Cc1n(ccn1)CC
• Canonical SMILES: CCc1ccc(nc1)C1N(CCc2c1nc[nH]2)Cc1nccn1CC
• InChI: InChI=1S/C19H24N6/c1-3-14-5-6-16(21-11-14)19-18-15(22-13-23-18)7-9-25(19)12-17-20-8-10-24(17)4-2/h5-6,8,10-11,13,19H,3-4,7,9,12H2,1-2H3,(H,22,23)
• InChIKey: PHZQKGBCFUAFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{5-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{5-[(1-ethylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(5-ethylpyridin-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.919441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63947874
• LogD (pH = 7.4): 1.8729265
• Log P: 1.9310836
• 摩尔折射率: 98.3417 cm^3
• 极化性: 37.53038 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -0.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5