2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4H-chromen-4-one

• ChemBase编号: 648413
• 分子式: C21H16N4O3
• 平均质量: 372.37674
• 单一同位素质量: 372.12224039
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C21H16N4O3/c26-17-10-19(28-18-6-2-1-5-14(17)18)21(27)25-9-7-15-16(12-25)24-20(23-15)13-4-3-8-22-11-13/h1-6,8,10-11H,7,9,12H2,(H,23,24)
• InChIKey: YYAHGTPWBGIVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]chromen-4-one
• 别名: 2-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 11.448746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9943323
• LogD (pH = 7.4): 1.1606526
• Log P: 1.1632775
• 摩尔折射率: 113.4964 cm^3
• 极化性: 39.232853 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2