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

• ChemBase编号: 861620
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: c12C(c3cnc(nc3)CC)NCCc2[nH]cn1
• Canonical SMILES: CCc1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H15N5/c1-2-10-14-5-8(6-15-10)11-12-9(3-4-13-11)16-7-17-12/h5-7,11,13H,2-4H2,1H3,(H,16,17)
• InChIKey: DHLRPPQQCDMQHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0193653
• LogD (pH = 7.4): 0.17512573
• Log P: 0.30786216
• 摩尔折射率: 65.3096 cm^3
• 极化性: 24.78919 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -0.6
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2