1-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 713069
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3n(cnc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H15N5O3/c22-14-9-21(16(24)18-14)12-3-1-11(2-4-12)15(23)19-5-6-20-10-17-7-13(20)8-19/h1-4,7,10H,5-6,8-9H2,(H,18,22,24)
• InChIKey: YZEBUWXYOYODRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-[4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)phenyl]imidazolidine-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): -0.73344177
• Log P: -0.6924382
• 摩尔折射率: 84.9648 cm^3
• 极化性: 31.647774 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.065478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1656578

Provided by Chembridge

• Log P: -2.02
• LOG S: -1.16
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1