N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

• ChemBase编号: 4531
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1c(cnc2[nH]cc(c12)NC(=O)c1cnccc1)c1ccc(cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
• InChIKey: YJWJKKXGAPWLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
• 别名: N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE

登记号

• PubChem SID: 160967963; 99443347
• PubChem CID: 6914568

理论计算性质

JChem

• Acid pKa: 12.4427805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3377271
• LogD (pH = 7.4): 2.0920043
• Log P: 2.6983986
• 摩尔折射率: 123.9317 cm^3
• 极化性: 47.811115 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -3.97
• 溶解度: 4.39e-02 g/l

详细说明

DrugBank - DB06876

Drug information: experimental