(2-methoxy-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methanol

• ChemBase编号: 337798
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)CO)NCc1ncccc1
• Canonical SMILES: OCc1cc(ccc1OC)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c1-27-19-6-5-14(10-15(19)13-26)18-11-20(25-21-17(18)7-9-23-21)24-12-16-4-2-3-8-22-16/h2-11,26H,12-13H2,1H3,(H2,23,24,25)
• InChIKey: AGDBAHZCXKCXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.59951
• 摩尔折射率: 105.7963 cm^3
• 极化性: 41.591183 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.494147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8921102
• LogD (pH = 7.4): 2.575343

Provided by Chembridge

• Log P: 1.88
• LOG S: -2.13
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3