4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 664140
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C14H17N7O/c1-4-13-18-12(20-22-13)7-16-14-15-6-5-11(17-14)10-8-21(3)19-9(10)2/h5-6,8H,4,7H2,1-3H3,(H,15,16,17)
• InChIKey: UUOOOQZUBYJRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.197303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6422765
• LogD (pH = 7.4): 1.6443717
• Log P: 1.6443993
• 摩尔折射率: 94.9282 cm^3
• 极化性: 31.12801 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5