5-[(2,5-dimethoxyphenyl)methyl]-4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 412543
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CN1CCc2c(C1c1cscc1)nc[nH]2)OC
• InChI: InChI=1S/C19H21N3O2S/c1-23-15-3-4-17(24-2)14(9-15)10-22-7-5-16-18(21-12-20-16)19(22)13-6-8-25-11-13/h3-4,6,8-9,11-12,19H,5,7,10H2,1-2H3,(H,20,21)
• InChIKey: ROUPEYKDJWKGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,5-dimethoxyphenyl)methyl]-4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2,5-dimethoxyphenyl)methyl]-4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,5-dimethoxybenzyl)-4-(3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8340583
• LogD (pH = 7.4): 2.679232
• Log P: 2.7348347
• 摩尔折射率: 99.3335 cm^3
• 极化性: 38.091454 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.0
• LOG S: -2.49
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5