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

• ChemBase编号: 488020
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(OCC(=O)O)ccc1)NCc1cnccc1
• Canonical SMILES: OC(=O)COc1cccc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N4O3/c26-20(27)13-28-16-5-1-4-15(9-16)18-10-19(25-21-17(18)6-8-23-21)24-12-14-3-2-7-22-11-14/h1-11H,12-13H2,(H,26,27)(H2,23,24,25)
• InChIKey: FFJHBNGARAMCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7756393
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9880907
• LogD (pH = 7.4): -0.12522219
• Log P: 0.9439873
• 摩尔折射率: 105.5872 cm^3
• 极化性: 41.462048 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -2.13
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7