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

• ChemBase编号: 491628
• 分子式: C22H17N5O2
• 平均质量: 383.40268
• 单一同位素质量: 383.13822481
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c2oncc2)c(cc1)O)NCc1cnccc1
• Canonical SMILES: Oc1ccc(cc1c1ccno1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H17N5O2/c28-19-4-3-15(10-18(19)20-6-9-26-29-20)17-11-21(27-22-16(17)5-8-24-22)25-13-14-2-1-7-23-12-14/h1-12,28H,13H2,(H2,24,25,27)
• InChIKey: DLXRCJHIBDXGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.576538
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3012972
• LogD (pH = 7.4): 3.0182705
• Log P: 3.0712657
• 摩尔折射率: 111.476 cm^3
• 极化性: 44.177097 Å^3
• 极化表面积: 99.86 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: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -2.01
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5