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

• ChemBase编号: 386586
• 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)c1ccc(C(C(=O)O)O)cc1)NCc1ncccc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C21H18N4O3/c26-19(21(27)28)14-6-4-13(5-7-14)17-11-18(25-20-16(17)8-10-23-20)24-12-15-3-1-2-9-22-15/h1-11,19,26H,12H2,(H,27,28)(H2,23,24,25)
• InChIKey: ZNKABZKGOSSRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid
• IUPAC传统名: hydroxy(4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid
• 别名: hydroxy(4-{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: 3.9777946
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.6598405
• LogD (pH = 7.4): -0.46501237
• Log P: 0.72028023
• 摩尔折射率: 105.163 cm^3
• 极化性: 41.397125 Å^3
• 极化表面积: 111.13 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: 5
• 质子供体: 4
• Log P: 1.95
• LOG S: -1.9
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 6