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

• ChemBase编号: 665292
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C16H20N6O2S/c1-4-5-22-11(3)12(10(2)20-22)8-17-15(24)19-13-9-18-16-21(14(13)23)6-7-25-16/h6-7,9H,4-5,8H2,1-3H3,(H2,17,19,24)
• InChIKey: QZQOMLPPBKOZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-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: 12.352826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0728515
• LogD (pH = 7.4): 1.0747521
• Log P: 1.0747807
• 摩尔折射率: 108.9872 cm^3
• 极化性: 36.32101 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.86
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 5