3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 555202
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C17H18N4O2S/c1-2-13-14-4-3-6-19(14)7-8-21(13)15(22)10-20-11-18-12-5-9-24-16(12)17(20)23/h3-6,9,11,13H,2,7-8,10H2,1H3
• InChIKey: VYIQEQSDCBBYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.12945
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6952287
• LogD (pH = 7.4): 1.6952981
• Log P: 1.6952989
• 摩尔折射率: 93.5056 cm^3
• 极化性: 34.37342 Å^3
• 极化表面积: 57.91 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: 0
• Log P: 2.59
• LOG S: -3.91
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3