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

• ChemBase编号: 319665
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12C(N(Cc3cnc(nc3)CC)CCc1[nH]cn2)c1cc2c(occ2)cc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCc2c(C1c1ccc3c(c1)cco3)nc[nH]2
• InChI: InChI=1S/C21H21N5O/c1-2-19-22-10-14(11-23-19)12-26-7-5-17-20(25-13-24-17)21(26)16-3-4-18-15(9-16)6-8-27-18/h3-4,6,8-11,13,21H,2,5,7,12H2,1H3,(H,24,25)
• InChIKey: BAYJEAPDHCWWAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.93895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7306153
• LogD (pH = 7.4): 2.6586607
• Log P: 2.716925
• 摩尔折射率: 104.058 cm^3
• 极化性: 40.606686 Å^3
• 极化表面积: 70.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 70.84 Å^2