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

• ChemBase编号: 519900
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12C(N(Cc3nc(ncc3)CC)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C18H20N6/c1-2-16-20-8-5-14(23-16)11-24-9-6-15-17(22-12-21-15)18(24)13-4-3-7-19-10-13/h3-5,7-8,10,12,18H,2,6,9,11H2,1H3,(H,21,22)
• InChIKey: JGLPFJXWBGCGGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4616911
• LogD (pH = 7.4): 1.3168662
• Log P: 1.3670022
• 摩尔折射率: 92.5378 cm^3
• 极化性: 35.322838 Å^3
• 极化表面积: 70.59 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: -0.79
• LOG S: 0.44
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4