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

• ChemBase编号: 586023
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)F
• InChI: InChI=1S/C20H17FN4O/c1-26-18-5-4-14(21)9-17(18)16-10-19(25-20-15(16)6-8-23-20)24-12-13-3-2-7-22-11-13/h2-11H,12H2,1H3,(H2,23,24,25)
• InChIKey: KKMPWIASRQHMLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0100765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0442262
• LogD (pH = 7.4): 3.4212177
• Log P: 3.4280899
• 摩尔折射率: 99.719 cm^3
• 极化性: 38.76856 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.01
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5