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

• ChemBase编号: 777542
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(cc(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)ccc1OCC)C(=O)N
• Canonical SMILES: CCOc1ccc(cc1C(=O)N)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H21N5O2/c1-2-29-19-6-5-15(10-18(19)21(23)28)17-11-20(27-22-16(17)7-9-25-22)26-13-14-4-3-8-24-12-14/h3-12H,2,13H2,1H3,(H2,23,28)(H2,25,26,27)
• InChIKey: QYXOSTPMNDJVJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6605215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7410617
• LogD (pH = 7.4): 2.4694226
• Log P: 2.4928362
• 摩尔折射率: 113.3296 cm^3
• 极化性: 43.79354 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -2.71
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7