5-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 458549
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n12c(=O)c(C(=O)NC3CN(Cc4sccc4)CCC3)cnc1scc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C17H18N4O2S2/c22-15(14-9-18-17-21(16(14)23)6-8-25-17)19-12-3-1-5-20(10-12)11-13-4-2-7-24-13/h2,4,6-9,12H,1,3,5,10-11H2,(H,19,22)
• InChIKey: HBIWJAYZFSAWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: 5-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: 5-oxo-N-[1-(2-thienylmethyl)piperidin-3-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.862863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5306212
• LogD (pH = 7.4): 1.2403961
• Log P: 2.012754
• 摩尔折射率: 99.3413 cm^3
• 极化性: 38.0482 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.73
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4