N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 454767
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1c(C(=O)NCC2ON=C(C2)CC)cc(nc1C)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C13H18N4O2/c1-4-10-6-11(19-17-10)7-14-13(18)12-5-8(2)15-9(3)16-12/h5,11H,4,6-7H2,1-3H3,(H,14,18)
• InChIKey: NUPJRZSWCIPIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3654746
• LogD (pH = 7.4): 1.3696884
• Log P: 1.3697425
• 摩尔折射率: 70.5085 cm^3
• 极化性: 26.691074 Å^3
• 极化表面积: 76.47 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: 1.47
• LOG S: -2.37
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 4