6-methyl-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase编号: 782638
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c2c([nH]cc2)ncc1
• Canonical SMILES: Cc1ccc(c(n1)c1ccnc2c1cc[nH]2)C(=O)N
• InChI: InChI=1S/C14H12N4O/c1-8-2-3-11(13(15)19)12(18-8)9-4-6-16-14-10(9)5-7-17-14/h2-7H,1H3,(H2,15,19)(H,16,17)
• InChIKey: PSLOUJKMZZPRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0078324
• LogD (pH = 7.4): 1.0190663
• Log P: 1.0192112
• 摩尔折射率: 71.2174 cm^3
• 极化性: 28.647959 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.46
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2