N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 651431
• 分子式: C12H13F3N6O2
• 平均质量: 330.2658296
• 单一同位素质量: 330.10520835
• SMILES: c1(nc(on1)CNc1nc(ccn1)CCC(F)(F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H13F3N6O2/c1-16-10(22)9-20-8(23-21-9)6-18-11-17-5-3-7(19-11)2-4-12(13,14)15/h3,5H,2,4,6H2,1H3,(H,16,22)(H,17,18,19)
• InChIKey: PNYKTQJBXRODQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.541388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9606598
• LogD (pH = 7.4): 0.97348434
• Log P: 0.9736535
• 摩尔折射率: 75.6565 cm^3
• 极化性: 26.082811 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.93
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6