N-methyl-7-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 529698
• 分子式: C18H14N4O2S2
• 平均质量: 382.45936
• 单一同位素质量: 382.05581771
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H14N4O2S2/c1-21(10-13-11-26-16(19-13)12-5-3-2-4-6-12)17(24)14-9-15(23)20-18-22(14)7-8-25-18/h2-9,11H,10H2,1H3
• InChIKey: PYGJLWUUBIORLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-7-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-methyl-7-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3419466
• LogD (pH = 7.4): 2.3420532
• Log P: 2.3420546
• 摩尔折射率: 113.3346 cm^3
• 极化性: 39.26109 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.65
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4