5-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 401788
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(CCc1ccccc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc2n(c1=O)ccs2)CCc1ccccc1)CC
• InChI: InChI=1S/C20H23N3O2S/c1-3-16(4-2)22(11-10-15-8-6-5-7-9-15)18(24)17-14-21-20-23(19(17)25)12-13-26-20/h5-9,12-14,16H,3-4,10-11H2,1-2H3
• InChIKey: CDSUDCPUIIYBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: 5-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-(1-ethylpropyl)-5-oxo-N-(2-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.946428
• LogD (pH = 7.4): 3.9464285
• Log P: 3.9464285
• 摩尔折射率: 105.0882 cm^3
• 极化性: 40.403908 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 7