5-{5-[(2-methoxy-4-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-dimethyl-1H-imidazole

• ChemBase编号: 783767
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C2N(Cc3c(cc(cc3)C)OC)CCc3c2nc[nH]3)n(c(nc1)C)C
• Canonical SMILES: COc1cc(C)ccc1CN1CCc2c(C1c1cnc(n1C)C)nc[nH]2
• InChI: InChI=1S/C20H25N5O/c1-13-5-6-15(18(9-13)26-4)11-25-8-7-16-19(23-12-22-16)20(25)17-10-21-14(2)24(17)3/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H,22,23)
• InChIKey: VIGBBCQKZGNJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(2-methoxy-4-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-dimethyl-1H-imidazole
• IUPAC传统名: 5-{5-[(2-methoxy-4-methylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-dimethylimidazole
• 别名: 4-(1,2-dimethyl-1H-imidazol-5-yl)-5-(2-methoxy-4-methylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.922236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08708683
• LogD (pH = 7.4): 1.614536
• Log P: 1.7737571
• 摩尔折射率: 102.9754 cm^3
• 极化性: 39.026394 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 0.45
• LOG S: -1.14
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4