3-{5-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 563710
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1sc(cc1)COC)C2
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c1-24-11-13-4-5-16(25-13)18(23)22-8-6-14-15(10-22)21-17(20-14)12-3-2-7-19-9-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: JJXURBYVRURNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC传统名: 3-{5-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• 别名: 5-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2491472
• LogD (pH = 7.4): 1.4154718
• Log P: 1.4180968
• 摩尔折射率: 106.4583 cm^3
• 极化性: 36.78897 Å^3
• 极化表面积: 71.11 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: 0.97
• LOG S: -2.61
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4