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

• ChemBase编号: 543906
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(ccc(c1)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)F
• InChI: InChI=1S/C21H17FN4O2/c22-18-5-4-13(10-20(27)28)9-17(18)16-11-19(26-21-15(16)6-8-24-21)25-12-14-3-1-2-7-23-14/h1-9,11H,10,12H2,(H,27,28)(H2,24,25,26)
• InChIKey: UVUCQYHRFZUBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.408424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9662352
• LogD (pH = 7.4): 0.46246734
• Log P: 2.1062076
• 摩尔折射率: 104.0412 cm^3
• 极化性: 40.434067 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.04
• LOG S: -2.85
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6