5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 449850
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1c[nH]c(=O)cc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H18N4O3/c1-26-14-5-2-12(3-6-14)18-21-15-8-9-23(11-16(15)22-18)19(25)13-4-7-17(24)20-10-13/h2-7,10H,8-9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: OGRDUQJUJCGGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.561497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.116699256
• LogD (pH = 7.4): 0.37322143
• Log P: 0.37808743
• 摩尔折射率: 107.5676 cm^3
• 极化性: 36.97428 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: 0.25
• LOG S: -3.28
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3