5-[(2,4-diethoxy-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 501809
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(c(c(cc1)OCC)C)OCC
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H25N3O2/c1-4-22-17-7-6-14(18(13(17)3)23-5-2)10-21-9-8-15-16(11-21)20-12-19-15/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,20)
• InChIKey: LZSDHJXHGDBSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-diethoxy-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2,4-diethoxy-3-methylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,4-diethoxy-3-methylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2854856
• LogD (pH = 7.4): 2.161607
• Log P: 2.2450006
• 摩尔折射率: 92.4082 cm^3
• 极化性: 35.299004 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.5
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6