2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one

• ChemBase编号: 853821
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)C(c2cc3c(OCO3)cc2)N(C)C)Cc2n(cnc2)CC1
• Canonical SMILES: CN(C(C(=O)N1CCn2c(C1)cnc2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N4O3/c1-19(2)16(12-3-4-14-15(7-12)24-11-23-14)17(22)20-5-6-21-10-18-8-13(21)9-20/h3-4,7-8,10,16H,5-6,9,11H2,1-2H3
• InChIKey: YQUYTUUVIKTMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• 别名: 1-(1,3-benzodioxol-5-yl)-2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4969326
• LogD (pH = 7.4): 0.28027815
• Log P: 0.4463805
• 摩尔折射率: 88.1857 cm^3
• 极化性: 34.111324 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.33
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3