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

• ChemBase编号: 444033
• 分子式: C16H12N6O3S
• 平均质量: 368.36988
• 单一同位素质量: 368.06915927
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H12N6O3S/c1-21(9-13-19-14(20-25-13)10-4-2-3-5-17-10)15(24)11-8-12(23)18-16-22(11)6-7-26-16/h2-8H,9H2,1H3
• InChIKey: YBNSCZZJKSBMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8987527
• LogD (pH = 7.4): 1.8987529
• Log P: 1.8987529
• 摩尔折射率: 106.3721 cm^3
• 极化性: 35.778812 Å^3
• 极化表面积: 104.79 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: 7
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.17
• 极化表面积: 106.49 Å^2
• 可自由旋转的化学键: 4