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

• ChemBase编号: 691964
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2c(N3C(=O)NC(=O)CC3)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C20H22N4O3/c1-2-15-17-8-5-10-22(17)12-13-23(15)19(26)14-6-3-4-7-16(14)24-11-9-18(25)21-20(24)27/h3-8,10,15H,2,9,11-13H2,1H3,(H,21,25,27)
• InChIKey: SZUJYKICRNAHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-ethyl-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-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1,3-diazinane-2,4-dione
• 别名: 1-{2-[(1-ethyl-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): 1.6820251
• LogD (pH = 7.4): 1.6819451
• Log P: 1.6820261
• 摩尔折射率: 100.411 cm^3
• 极化性: 38.004894 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: 1.93
• LOG S: -3.52
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3