N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 542675
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: CC(c1ncc(c(n1)C)C(=O)NCc1c(C)noc1C)C
• InChI: InChI=1S/C15H20N4O2/c1-8(2)14-16-7-13(9(3)18-14)15(20)17-6-12-10(4)19-21-11(12)5/h7-8H,6H2,1-5H3,(H,17,20)
• InChIKey: GIJLKBJAPORBMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5004833
• LogD (pH = 7.4): 1.50064
• Log P: 1.5006424
• 摩尔折射率: 80.9105 cm^3
• 极化性: 29.56621 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.45
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4