6-ethyl-1,5-dimethyl-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 495171
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H22N6O2/c1-4-16-11(2)7-13(18(26)24(16)3)19(27)25-6-5-14-15(10-25)23-17(22-14)12-8-20-21-9-12/h7-9H,4-6,10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: ZAOJOIWDSKNMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-{[2-(1H-pyrazol-4-yl)-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: 11.113495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07412026
• LogD (pH = 7.4): 0.18210836
• Log P: 0.18376434
• 摩尔折射率: 114.3887 cm^3
• 极化性: 38.64929 Å^3
• 极化表面积: 97.98 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: 0.71
• LOG S: -2.48
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3