N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide

• ChemBase编号: 747471
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: c1(c(onc1C)C)CNC(=O)c1nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCc1c(C)onc1C
• InChI: InChI=1S/C13H16N4O4/c1-7-9(8(2)21-17-7)6-14-12(18)10-5-11(19-3)16-13(15-10)20-4/h5H,6H2,1-4H3,(H,14,18)
• InChIKey: ZAIGGCQULBNETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2,6-dimethoxypyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.082237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8877104
• LogD (pH = 7.4): 0.8877518
• Log P: 0.8877532
• 摩尔折射率: 75.3071 cm^3
• 极化性: 27.520649 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.55
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 5