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

• ChemBase编号: 571389
• 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(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H17FN4O/c1-26-14-4-5-15(18(21)9-14)17-10-19(25-20-16(17)6-8-23-20)24-12-13-3-2-7-22-11-13/h2-11H,12H2,1H3,(H2,23,24,25)
• InChIKey: UJPHJKZJWFJBQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0289097
• LogD (pH = 7.4): 3.420797
• Log P: 3.4280899
• 摩尔折射率: 99.719 cm^3
• 极化性: 38.767048 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: 3.62
• LOG S: -3.53
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5