3-{2-oxo-2-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 583347
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2n(ccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCn2c(C1c1cccnc1)ccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H17N5O3/c23-14-10-19-17(25)22(14)11-15(24)21-8-7-20-6-2-4-13(20)16(21)12-3-1-5-18-9-12/h1-6,9,16H,7-8,10-11H2,(H,19,25)
• InChIKey: GNIJQKQLYMYANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.899581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82792705
• LogD (pH = 7.4): -0.76595384
• Log P: -0.7650743
• 摩尔折射率: 87.9455 cm^3
• 极化性: 33.689537 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.71
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3