5-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 792051
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-15-7-5-14(6-8-15)20-23-16-9-11-26(12-17(16)24-20)21(27)18-13-25-10-3-2-4-19(25)22-18/h2-8,10,13H,9,11-12H2,1H3,(H,23,24)
• InChIKey: QWXSBPCXYRJQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{imidazo[1,2-a]pyridine-2-carbonyl}-2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4633003
• LogD (pH = 7.4): 1.7244818
• Log P: 1.7291543
• 摩尔折射率: 116.3437 cm^3
• 极化性: 40.106113 Å^3
• 极化表面积: 75.52 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: 1.7
• LOG S: -3.37
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3