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

• ChemBase编号: 855492
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: N1(C(=O)c2sc(cc2)COC)C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C18H18N4O2S/c1-24-10-13-2-3-15(25-13)18(23)22-9-6-14-16(21-11-20-14)17(22)12-4-7-19-8-5-12/h2-5,7-8,11,17H,6,9-10H2,1H3,(H,20,21)
• InChIKey: BBTKTSDXNUWTIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7837778
• LogD (pH = 7.4): 1.3168228
• Log P: 1.3297559
• 摩尔折射率: 95.7146 cm^3
• 极化性: 36.126175 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: -0.04
• LOG S: -1.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4