1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 494905
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n12c(=O)c(NC(=O)N(Cc3nc(on3)C3CCC3)CC)cnc1scc2
• Canonical SMILES: CCN(C(=O)Nc1cnc2n(c1=O)ccs2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H18N6O3S/c1-2-21(9-12-19-13(25-20-12)10-4-3-5-10)15(24)18-11-8-17-16-22(14(11)23)6-7-26-16/h6-8,10H,2-5,9H2,1H3,(H,18,24)
• InChIKey: ZUHUYVFTLBGPBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.306682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.405536
• LogD (pH = 7.4): 2.405531
• Log P: 2.405536
• 摩尔折射率: 97.283 cm^3
• 极化性: 35.973083 Å^3
• 极化表面积: 103.93 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.46
• 极化表面积: 105.63 Å^2
• 可自由旋转的化学键: 5