5-ethyl-2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine

• ChemBase编号: 702826
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: c1(c2c3c([nH]cc3)ncc2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1c1ccnc2c1cc[nH]2)C
• InChI: InChI=1S/C14H14N4/c1-3-10-8-17-9(2)18-13(10)11-4-6-15-14-12(11)5-7-16-14/h4-8H,3H2,1-2H3,(H,15,16)
• InChIKey: HVVHRBNBNOHENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• 别名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.995754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.753097
• LogD (pH = 7.4): 2.758104
• Log P: 2.7581685
• 摩尔折射率: 70.6353 cm^3
• 极化性: 28.566505 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2