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

• ChemBase编号: 495888
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2nc(ncc2)CC)oc2c(c1)cccc2
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1c1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H21N5O/c1-2-19-22-9-7-15(25-19)12-26-10-8-16-20(24-13-23-16)21(26)18-11-14-5-3-4-6-17(14)27-18/h3-7,9,11,13,21H,2,8,10,12H2,1H3,(H,23,24)
• InChIKey: LUXFHUMARYCOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9068716
• LogD (pH = 7.4): 2.7080083
• Log P: 2.751663
• 摩尔折射率: 103.4133 cm^3
• 极化性: 40.609028 Å^3
• 极化表面积: 70.84 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: 1.14
• LOG S: -1.79
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4