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

• ChemBase编号: 671418
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(ccc1OC)C(C)C)Cc1c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-13(2)15-5-6-19(27-4)16(9-15)21-20-17(23-12-25-20)7-8-26(21)10-18-14(3)22-11-24-18/h5-6,9,11-13,21H,7-8,10H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: GDRMVGFGJFWZPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.905839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74223435
• LogD (pH = 7.4): 2.1957831
• Log P: 2.2899742
• 摩尔折射率: 107.3791 cm^3
• 极化性: 40.94926 Å^3
• 极化表面积: 69.83 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: 2
• Log P: 1.77
• LOG S: -2.37
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5