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

• ChemBase编号: 819017
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)C)ccc1)NCc1cnccc1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N4O/c1-14(26)16-5-2-6-17(10-16)19-11-20(25-21-18(19)7-9-23-21)24-13-15-4-3-8-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25)
• InChIKey: NCAVPXFARJUHPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.002981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3178966
• LogD (pH = 7.4): 2.9817328
• Log P: 3.0007067
• 摩尔折射率: 103.4422 cm^3
• 极化性: 40.387226 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5