3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide

• ChemBase编号: 355589
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC)ccc1)NCCN(C)C
• Canonical SMILES: CNC(=O)c1cccc(c1)c1cc(NCCN(C)C)nc2c1cc[nH]2
• InChI: InChI=1S/C19H23N5O/c1-20-19(25)14-6-4-5-13(11-14)16-12-17(21-9-10-24(2)3)23-18-15(16)7-8-22-18/h4-8,11-12H,9-10H2,1-3H3,(H,20,25)(H2,21,22,23)
• InChIKey: YYTIYLMLALKHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide
• IUPAC传统名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide
• 别名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.706068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1737486
• LogD (pH = 7.4): 0.6102472
• Log P: 2.0292194
• 摩尔折射率: 102.5779 cm^3
• 极化性: 39.658653 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6