N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 545710
• 分子式: C15H15N3O3S2
• 平均质量: 349.4279
• 单一同位素质量: 349.05548336
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(=O)nc2n1ccs2)Cc1ccc(s1)C
• InChI: InChI=1S/C15H15N3O3S2/c1-10-2-3-11(23-10)9-17(4-6-19)14(21)12-8-13(20)16-15-18(12)5-7-22-15/h2-3,5,7-8,19H,4,6,9H2,1H3
• InChIKey: MNMFHXYPEAWWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4456595
• LogD (pH = 7.4): 1.4456598
• Log P: 1.4456598
• 摩尔折射率: 91.7853 cm^3
• 极化性: 34.1511 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 5