5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 660459
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C16H16N4O2S/c1-2-11-12-4-3-5-18(12)6-7-19(11)15(22)13-10-14(21)17-16-20(13)8-9-23-16/h3-5,8-11H,2,6-7H2,1H3
• InChIKey: KPACFUHBWGHYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5681529
• LogD (pH = 7.4): 1.5681534
• Log P: 1.5681534
• 摩尔折射率: 90.0536 cm^3
• 极化性: 33.72004 Å^3
• 极化表面积: 57.91 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: 0
• Log P: 1.94
• LOG S: -3.25
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2