1-(4-fluoro-3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one

• ChemBase编号: 739105
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(c2cc(C(=O)C)ccc2F)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CC(=O)c1ccc(c(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)F
• InChI: InChI=1S/C21H17FN4O/c1-13(27)14-5-6-19(22)18(10-14)17-11-20(26-21-16(17)7-9-24-21)25-12-15-4-2-3-8-23-15/h2-11H,12H2,1H3,(H2,24,25,26)
• InChIKey: HNIFBHHRUOZQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-fluoro-3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanone
• 别名: 1-(4-fluoro-3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.972338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9758341
• LogD (pH = 7.4): 3.2206247
• Log P: 3.2248805
• 摩尔折射率: 103.1364 cm^3
• 极化性: 39.987217 Å^3
• 极化表面积: 70.67 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: 3.2
• LOG S: -3.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5