4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 847680
• 分子式: C14H14N6O4S
• 平均质量: 362.36376
• 单一同位素质量: 362.07972396
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2nc(on2)COC)cn1)O
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C14H14N6O4S/c1-7-17-9(6-25-7)12-15-3-8(14(22)19-12)13(21)16-4-10-18-11(5-23-2)24-20-10/h3,6H,4-5H2,1-2H3,(H,16,21)(H,15,19,22)
• InChIKey: ZVFCKDDKPAHYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.574144
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.5875748
• LogD (pH = 7.4): 1.5872967
• Log P: 1.5875784
• 摩尔折射率: 99.3135 cm^3
• 极化性: 32.970573 Å^3
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 6