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

• ChemBase编号: 573998
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)nc2c(cc1CO)cccc2
• Canonical SMILES: OCc1cc2ccccc2nc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C23H19N5O/c29-14-16-11-15-5-1-2-7-20(15)27-22(16)19-12-21(28-23-18(19)8-10-25-23)26-13-17-6-3-4-9-24-17/h1-12,29H,13-14H2,(H2,25,26,28)
• InChIKey: MYJYMZZIKSZWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.595989
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1702483
• LogD (pH = 7.4): 3.2987773
• Log P: 3.3006864
• 摩尔折射率: 112.8824 cm^3
• 极化性: 45.777184 Å^3
• 极化表面积: 86.72 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: 1.99
• LOG S: -3.49
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5