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

• ChemBase编号: 739740
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N5O/c1-3-19-21-10-8-15(22-19)12-25-11-9-17-18(13-25)24-20(23-17)14-4-6-16(26-2)7-5-14/h4-8,10H,3,9,11-13H2,1-2H3,(H,23,24)
• InChIKey: DICQTAGZUZTTQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2132014
• LogD (pH = 7.4): 2.494324
• Log P: 2.5853386
• 摩尔折射率: 111.9016 cm^3
• 极化性: 39.41626 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.1
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5