2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid

• ChemBase编号: 718563
• 分子式: C20H15FN4O2
• 平均质量: 362.3571032
• 单一同位素质量: 362.11790396
• SMILES: c1(cc(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)ccc1F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1F)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H15FN4O2/c21-17-4-3-13(8-16(17)20(26)27)15-9-18(25-19-14(15)5-7-23-19)24-11-12-2-1-6-22-10-12/h1-10H,11H2,(H,26,27)(H2,23,24,25)
• InChIKey: DVYOPXKYXAQJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid
• IUPAC传统名: 2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid
• 别名: 2-fluoro-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.131628
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3747045
• LogD (pH = 7.4): 0.3632347
• Log P: 1.3129035
• 摩尔折射率: 100.512 cm^3
• 极化性: 38.561356 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 2.95
• LOG S: -3.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5