N-methyl-7-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 477254
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H15N5O3S/c1-8(2)12-15-10(17-22-12)7-18(3)13(21)9-6-11(20)16-14-19(9)4-5-23-14/h4-6,8H,7H2,1-3H3
• InChIKey: RQLJAZNHHUJJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0876987
• LogD (pH = 7.4): 2.0876987
• Log P: 2.0876987
• 摩尔折射率: 87.3157 cm^3
• 极化性: 31.87152 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: -0.17
• LOG S: -2.8
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 4