N,N-dimethyl-2-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase编号: 478377
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)nccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cccnc1c1cc(NC2CCNCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H24N6O/c1-26(2)20(27)15-4-3-8-22-18(15)16-12-17(24-13-5-9-21-10-6-13)25-19-14(16)7-11-23-19/h3-4,7-8,11-13,21H,5-6,9-10H2,1-2H3,(H2,23,24,25)
• InChIKey: DNRDBQDTDPUSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]nicotinamide

理论计算性质

JChem

• 摩尔折射率: 107.083 cm^3
• 极化性: 41.706997 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.829994
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.243079
• LogD (pH = 7.4): -1.4502449
• Log P: 1.0461869

Provided by Chembridge

• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.24