1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 604740
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C15H17N5O3S/c1-9(2)5-11-6-10(19-23-11)7-16-14(22)18-12-8-17-15-20(13(12)21)3-4-24-15/h3-4,6,8-9H,5,7H2,1-2H3,(H2,16,18,22)
• InChIKey: ZAIHFMFQFJKAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.346045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3363465
• LogD (pH = 7.4): 1.3363432
• Log P: 1.3363476
• 摩尔折射率: 90.8131 cm^3
• 极化性: 33.856915 Å^3
• 极化表面积: 99.83 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: -0.53
• LOG S: -2.59
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5