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

• ChemBase编号: 759616
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2c(N3C(=O)NC(=O)CC3)cccc2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C19H20N4O3/c1-13-15-7-4-9-21(15)11-12-22(13)18(25)14-5-2-3-6-16(14)23-10-8-17(24)20-19(23)26/h2-7,9,13H,8,10-12H2,1H3,(H,20,24,26)
• InChIKey: CJGZBEKVCSGRKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1595026
• LogD (pH = 7.4): 1.1594226
• Log P: 1.1595037
• 摩尔折射率: 95.887 cm^3
• 极化性: 36.169865 Å^3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.87
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2