N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 686865
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cnc2n(c1=O)ccs2)C)C)C
• InChI: InChI=1S/C15H16N4O2S2/c1-8(12-9(2)23-10(3)17-12)18(4)13(20)11-7-16-15-19(14(11)21)5-6-22-15/h5-8H,1-4H3
• InChIKey: RUXNEOPNTVCOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-5-oxo-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): 1.9140108
• LogD (pH = 7.4): 1.9172524
• Log P: 1.9172939
• 摩尔折射率: 90.7949 cm^3
• 极化性: 34.40095 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.37
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3