5-methoxy-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 602366
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1cc(=O)c(c[nH]1)OC)C2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-26-17-10-20-14(9-16(17)24)19(25)23-8-7-13-15(11-23)22-18(21-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: MRVPTJSTXIFNFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6155323
• LogD (pH = 7.4): 0.8412279
• Log P: 0.8512241
• 摩尔折射率: 108.7002 cm^3
• 极化性: 36.992695 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -0.28
• LOG S: -2.83
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3