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

• ChemBase编号: 587778
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(N1Cc2n(cnc2)CC1)C(Nc1ccccc1)(c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)(Nc1ccccc1)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C21H22N4O/c1-21(17-8-4-2-5-9-17,23-18-10-6-3-7-11-18)20(26)24-12-13-25-16-22-14-19(25)15-24/h2-11,14,16,23H,12-13,15H2,1H3
• InChIKey: YUWLDITWULIDHO-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-phenyl-2-(phenylamino)propan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenyl-2-(phenylamino)propan-1-one
• 别名: N-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-1-methyl-2-oxo-1-phenylethyl]aniline

理论计算性质

JChem

• Acid pKa: 14.047739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0386245
• LogD (pH = 7.4): 2.4799533
• Log P: 2.5117674
• 摩尔折射率: 103.3958 cm^3
• 极化性: 38.99752 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4