3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 528440
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n12c(=O)c(NC(=O)N3CC(n4nc(cc4C)C)CC3)cnc1scc2
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H18N6O2S/c1-10-7-11(2)22(19-10)12-3-4-20(9-12)15(24)18-13-8-17-16-21(14(13)23)5-6-25-16/h5-8,12H,3-4,9H2,1-2H3,(H,18,24)
• InChIKey: YBCXQWMYJRCYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.317043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44181436
• LogD (pH = 7.4): 0.44453648
• Log P: 0.44457603
• 摩尔折射率: 106.6543 cm^3
• 极化性: 35.686073 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.99
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 2