4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 526803
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)N2Cc3n(cnc3)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H16N4O2/c1-11-2-3-15-13(6-11)14(7-16(22)19-15)17(23)20-4-5-21-10-18-8-12(21)9-20/h2-3,6-8,10H,4-5,9H2,1H3,(H,19,22)
• InChIKey: MUOFAXPIQALAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-6-methyl-1H-quinolin-2-one
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34711298
• LogD (pH = 7.4): 0.788408
• Log P: 0.8202158
• 摩尔折射率: 88.3078 cm^3
• 极化性: 32.17042 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.76
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1