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

• ChemBase编号: 782282
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ncc(cc1)CC)c1c(nc[nH]1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1c1[nH]cnc1C)nc[nH]2
• InChI: InChI=1S/C18H22N6/c1-3-13-4-5-14(19-8-13)9-24-7-6-15-17(23-11-21-15)18(24)16-12(2)20-10-22-16/h4-5,8,10-11,18H,3,6-7,9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: DKIOJKCOBZSUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[4-(4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[4-(5-methyl-3H-imidazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 5-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-imidazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.87296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4946708
• LogD (pH = 7.4): 0.9435996
• Log P: 1.024426
• 摩尔折射率: 93.6882 cm^3
• 极化性: 35.6927 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.55
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4