4-(7-fluoro-4-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 608723
• 分子式: C23H18FN5
• 平均质量: 383.4209232
• 单一同位素质量: 383.15462382
• SMILES: c12nc(cc(c3nc4c(c(c3)C)ccc(c4)F)c1cc[nH]2)NCc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C23H18FN5/c1-14-10-20(28-21-11-15(24)5-6-17(14)21)19-12-22(29-23-18(19)7-9-26-23)27-13-16-4-2-3-8-25-16/h2-12H,13H2,1H3,(H2,26,27,29)
• InChIKey: YMGURGHZFHNATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-fluoro-4-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(7-fluoro-4-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(7-fluoro-4-methylquinolin-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.840287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.555304
• LogD (pH = 7.4): 4.7215667
• Log P: 4.7241592
• 摩尔折射率: 111.3241 cm^3
• 极化性: 44.683662 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.06
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4