3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 623062
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C18H18N4O2/c1-12-3-4-16-14(7-12)17(23)15(10-20(16)2)18(24)21-5-6-22-11-19-8-13(22)9-21/h3-4,7-8,10-11H,5-6,9H2,1-2H3
• InChIKey: HBPHCIQDRQCBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,6-dimethylquinolin-4-one
• 别名: 3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-1,6-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6319775
• LogD (pH = 7.4): 1.0732839
• Log P: 1.1050917
• 摩尔折射率: 92.3572 cm^3
• 极化性: 33.93389 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.16
• LOG S: -2.72
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 1