4-(5-fluoro-2-methylphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 666759
• 分子式: C20H17FN4
• 平均质量: 332.3741832
• 单一同位素质量: 332.14372478
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H17FN4/c1-13-4-5-15(21)9-17(13)18-10-19(25-20-16(18)6-8-23-20)24-12-14-3-2-7-22-11-14/h2-11H,12H2,1H3,(H2,23,24,25)
• InChIKey: NTGMGLQVOZNYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-fluoro-2-methylphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-fluoro-2-methylphenyl)-N-(3-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.041604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4464855
• LogD (pH = 7.4): 4.0819
• Log P: 4.0991826
• 摩尔折射率: 98.297 cm^3
• 极化性: 38.030354 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: 3.73
• LOG S: -3.51
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4