5-[(2,5-dimethoxyphenyl)methyl]-4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 479543
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(c2c([nH]cn2)CC1)c1oc(cc1)C)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1c1ccc(o1)C)nc[nH]2)OC
• InChI: InChI=1S/C20H23N3O3/c1-13-4-6-18(26-13)20-19-16(21-12-22-19)8-9-23(20)11-14-10-15(24-2)5-7-17(14)25-3/h4-7,10,12,20H,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: MCYQMPYMEGUDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,5-dimethoxyphenyl)methyl]-4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2,5-dimethoxyphenyl)methyl]-4-(5-methylfuran-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,5-dimethoxybenzyl)-4-(5-methyl-2-furyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.913398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.353638
• LogD (pH = 7.4): 2.1647205
• Log P: 2.2142005
• 摩尔折射率: 99.7683 cm^3
• 极化性: 38.07218 Å^3
• 极化表面积: 63.52 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.41
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 5