2-methyl-4-propyl-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine

• ChemBase编号: 560814
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(nc(nc(c1)CCC)C)c1c2c([nH]cc2)ncc1
• Canonical SMILES: CCCc1nc(C)nc(c1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C15H16N4/c1-3-4-11-9-14(19-10(2)18-11)12-5-7-16-15-13(12)6-8-17-15/h5-9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: OKNMOYKLTZKIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-propyl-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-propyl-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• 别名: 4-(2-methyl-6-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.998751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1005952
• LogD (pH = 7.4): 3.1079645
• Log P: 3.1080592
• 摩尔折射率: 74.8125 cm^3
• 极化性: 30.412302 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.68
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3