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

• ChemBase编号: 847610
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(CC(=O)O)ccc1)NCc1ncccc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N4O2/c26-20(27)11-14-4-3-5-15(10-14)18-12-19(25-21-17(18)7-9-23-21)24-13-16-6-1-2-8-22-16/h1-10,12H,11,13H2,(H,26,27)(H2,23,24,25)
• InChIKey: AKUWOABIHVEZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid
• IUPAC传统名: (3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid
• 别名: (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: 4.5474343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6779544
• LogD (pH = 7.4): 0.5122775
• Log P: 1.7071655
• 摩尔折射率: 103.8248 cm^3
• 极化性: 40.800957 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: 2.53
• LOG S: -2.28
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6