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

• ChemBase编号: 572469
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(OCC(=O)N)cc1)NCc1cnccc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H19N5O2/c22-19(27)13-28-16-5-3-15(4-6-16)18-10-20(26-21-17(18)7-9-24-21)25-12-14-2-1-8-23-11-14/h1-11H,12-13H2,(H2,22,27)(H2,24,25,26)
• InChIKey: LYTOQQUASXTPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.96805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1602652
• LogD (pH = 7.4): 1.9296714
• Log P: 1.9564285
• 摩尔折射率: 107.4094 cm^3
• 极化性: 42.16835 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: 1.69
• LOG S: -2.07
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7