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

• ChemBase编号: 375077
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(C(=O)C)cccc1
• Canonical SMILES: CC(=O)c1ccccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N4O/c1-14(26)16-6-2-3-7-17(16)19-11-20(25-21-18(19)8-10-23-21)24-13-15-5-4-9-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25)
• InChIKey: BWDQDAGJPMVGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5163562
• LogD (pH = 7.4): 2.9907544
• Log P: 3.0007067
• 摩尔折射率: 103.4422 cm^3
• 极化性: 40.392128 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: 2.39
• LOG S: -2.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5