1-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 826804
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H20N4O3/c1-3-12-13-5-4-6-18(13)7-8-20(12)14(21)10-19-9-11(2)15(22)17-16(19)23/h4-6,9,12H,3,7-8,10H2,1-2H3,(H,17,22,23)
• InChIKey: SVLOWMDKDQOBDV-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]pyrazin-2-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5979217
• LogD (pH = 7.4): 0.59686166
• Log P: 0.59793526
• 摩尔折射率: 84.0427 cm^3
• 极化性: 32.10672 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: 1.86
• LOG S: -3.1
• 极化表面积: 80.1 Å^2
• 可自由旋转的化学键: 3