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

• ChemBase编号: 712337
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c1(nc(nc(c1)c1c2c(n(cc2)C)ncc1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H14N6/c1-11-19-14(10-15(20-11)22-8-3-6-18-22)12-4-7-17-16-13(12)5-9-21(16)2/h3-10H,1-2H3
• InChIKey: FXTKCIYKMDYRDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6454868
• LogD (pH = 7.4): 2.6937375
• Log P: 2.694387
• 摩尔折射率: 84.565 cm^3
• 极化性: 33.093937 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.95
• LOG S: -3.84
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 2