1-(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 554607
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3n(ccc3)CC2)CC)cc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H20N4O3/c1-2-15-16-4-3-9-21(16)10-11-22(15)18(25)13-5-7-14(8-6-13)23-12-17(24)20-19(23)26/h3-9,15H,2,10-12H2,1H3,(H,20,24,26)
• InChIKey: KLLQMDLPDNYJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-{4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4448962
• LogD (pH = 7.4): 1.4358174
• Log P: 1.4450134
• 摩尔折射率: 95.7116 cm^3
• 极化性: 36.16741 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3