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

• ChemBase编号: 402366
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1ccncc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O/c1-24-16-4-2-3-15(11-16)19-21-17-7-10-23(13-18(17)22-19)12-14-5-8-20-9-6-14/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,21,22)
• InChIKey: GTXSLCUCZJFFLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058275454
• LogD (pH = 7.4): 1.7114307
• Log P: 1.9827323
• 摩尔折射率: 104.3513 cm^3
• 极化性: 36.714043 Å^3
• 极化表面积: 54.04 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: 1.83
• LOG S: -0.79
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4