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

• ChemBase编号: 497173
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1cncnc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cncnc1
• InChI: InChI=1S/C18H19N5O/c1-24-15-4-2-14(3-5-15)18-21-16-6-7-23(11-17(16)22-18)10-13-8-19-12-20-9-13/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: UAYHXOPGCODRKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51538616
• LogD (pH = 7.4): 1.0623803
• Log P: 1.2768943
• 摩尔折射率: 103.1725 cm^3
• 极化性: 35.806362 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.19
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4