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

• ChemBase编号: 393154
• 分子式: C17H13N5O3S
• 平均质量: 367.38182
• 单一同位素质量: 367.0739103
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)ccs2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H13N5O3S/c1-21(10-13-19-14(20-25-13)11-5-3-2-4-6-11)15(23)12-9-18-17-22(16(12)24)7-8-26-17/h2-9H,10H2,1H3
• InChIKey: PTVBIJWUESWCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-methyl-5-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7399223
• LogD (pH = 7.4): 2.7399223
• Log P: 2.7399223
• 摩尔折射率: 107.472 cm^3
• 极化性: 36.62723 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.24
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 4