1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-2-(phenylamino)propan-1-one

• ChemBase编号: 704440
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)C(Nc2ccccc2)(C)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C(Nc1ccccc1)(C)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H20N4O/c1-16(2,18-13-6-4-3-5-7-13)15(21)19-8-9-20-12-17-10-14(20)11-19/h3-7,10,12,18H,8-9,11H2,1-2H3
• InChIKey: CTBJVXNAMRMMPU-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-2-(phenylamino)propan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-methyl-2-(phenylamino)propan-1-one
• 别名: N-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-1,1-dimethyl-2-oxoethyl]aniline

理论计算性质

JChem

• Acid pKa: 15.926289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6706037
• LogD (pH = 7.4): 1.1122835
• Log P: 1.1441022
• 摩尔折射率: 83.5318 cm^3
• 极化性: 31.24312 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3