N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 783992
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1cccnc1N1CCOCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H21N5O2/c23-17(20-15-12-19-14-5-1-2-7-22(14)15)13-4-3-6-18-16(13)21-8-10-24-11-9-21/h3-4,6,12H,1-2,5,7-11H2,(H,20,23)
• InChIKey: BACGUVOYIOZQKQ-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}-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: 2-morpholin-4-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.277071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54739153
• LogD (pH = 7.4): 1.2905443
• Log P: 1.3205925
• 摩尔折射率: 92.293 cm^3
• 极化性: 33.83576 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.97
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3