5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]isoquinoline

• ChemBase编号: 519176
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1c3c(cncc3)ccc1)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C23H20N4O2/c1-29-17-6-2-4-15(12-17)22-25-20-9-11-27(14-21(20)26-22)23(28)19-7-3-5-16-13-24-10-8-18(16)19/h2-8,10,12-13H,9,11,14H2,1H3,(H,25,26)
• InChIKey: REKAJSQIXKEELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.097481
• LogD (pH = 7.4): 2.3250093
• Log P: 2.3288047
• 摩尔折射率: 121.1306 cm^3
• 极化性: 43.776 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3