4-(4-fluoro-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 783460
• 分子式: C20H17FN4
• 平均质量: 332.3741832
• 单一同位素质量: 332.14372478
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H17FN4/c1-13-10-14(21)5-6-16(13)18-11-19(25-20-17(18)7-9-23-20)24-12-15-4-2-3-8-22-15/h2-11H,12H2,1H3,(H2,23,24,25)
• InChIKey: WHHYSXYOOSJUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(4-fluoro-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(4-fluoro-2-methylphenyl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.044165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4804952
• LogD (pH = 7.4): 4.157028
• Log P: 4.1806545
• 摩尔折射率: 97.7748 cm^3
• 极化性: 38.02845 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -3.43
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4