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

• ChemBase编号: 455871
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c12c(n(cc2)C)nccc1c1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C15H16N4/c1-4-11-9-17-10(2)18-14(11)12-5-7-16-15-13(12)6-8-19(15)3/h5-9H,4H2,1-3H3
• InChIKey: VBAKPEAAWFAXGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9899728
• LogD (pH = 7.4): 2.9937074
• Log P: 2.993755
• 摩尔折射率: 75.532 cm^3
• 极化性: 30.328798 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 2.96
• LOG S: -3.57
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2