1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 566682
• 分子式: C14H17N7O2S
• 平均质量: 347.39548
• 单一同位素质量: 347.11644382
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H17N7O2S/c1-9-17-10(2)21(19-9)5-3-4-15-13(23)18-11-8-16-14-20(12(11)22)6-7-24-14/h6-8H,3-5H2,1-2H3,(H2,15,18,23)
• InChIKey: PEBFTAHKEOYFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.36126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74684834
• LogD (pH = 7.4): 0.74779135
• Log P: 0.7478078
• 摩尔折射率: 102.5544 cm^3
• 极化性: 33.72992 Å^3
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.08
• LOG S: -1.27
• 极化表面积: 106.21 Å^2
• 可自由旋转的化学键: 5