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

• ChemBase编号: 795035
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N1Cc2n(cnc2)CC1)c1c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C19H20N4O/c1-12-6-13(2)18-16(8-14(3)21-17(18)7-12)19(24)22-4-5-23-11-20-9-15(23)10-22/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: AKQOGVSKVVKVLB-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}-2,5,7-trimethylquinoline
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2,5,7-trimethylquinoline
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2,5,7-trimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6657383
• LogD (pH = 7.4): 2.1331105
• Log P: 2.1652613
• 摩尔折射率: 93.8976 cm^3
• 极化性: 36.27537 Å^3
• 极化表面积: 51.02 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: 1.07
• LOG S: -2.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1