1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 652688
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12n(cnc2)CCN(C(=O)CN(Cc2ccc(cc2)C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCn2c(C1)cnc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O/c1-14-3-5-15(6-4-14)10-19(2)12-17(22)20-7-8-21-13-18-9-16(21)11-20/h3-6,9,13H,7-8,10-12H2,1-2H3
• InChIKey: XXJBRXVLFMFRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-N-methyl-N-(4-methylbenzyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2590458
• LogD (pH = 7.4): 0.783593
• Log P: 1.1246121
• 摩尔折射率: 87.7147 cm^3
• 极化性: 33.3911 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4