N-(2-methoxyethyl)-5-oxo-N-(thiophen-3-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 728182
• 分子式: C15H15N3O3S2
• 平均质量: 349.4279
• 单一同位素质量: 349.05548336
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2n(c1=O)ccs2)Cc1ccsc1
• InChI: InChI=1S/C15H15N3O3S2/c1-21-5-3-17(9-11-2-6-22-10-11)13(19)12-8-16-15-18(14(12)20)4-7-23-15/h2,4,6-8,10H,3,5,9H2,1H3
• InChIKey: LAMYXPUTBSJVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-oxo-N-(thiophen-3-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-oxo-N-(thiophen-3-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-5-oxo-N-(3-thienylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5728059
• LogD (pH = 7.4): 1.572806
• Log P: 1.572806
• 摩尔折射率: 90.2671 cm^3
• 极化性: 34.294277 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.39
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6