N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide

• ChemBase编号: 562433
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H14N4O/c18-13(10-4-3-6-14-8-10)16-12-9-15-11-5-1-2-7-17(11)12/h3-4,6,8-9H,1-2,5,7H2,(H,16,18)
• InChIKey: QULFJMWOTUYXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.97141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16791607
• LogD (pH = 7.4): 0.80796313
• Log P: 0.8365916
• 摩尔折射率: 68.4764 cm^3
• 极化性: 25.344543 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 0.92
• LOG S: -1.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2