N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide

• ChemBase编号: 847145
• 分子式: C13H13F3N4O2
• 平均质量: 314.2631296
• 单一同位素质量: 314.09906034
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CNc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C13H13F3N4O2/c1-20(2)11(21)9-4-3-8(22-9)7-18-12-17-6-5-10(19-12)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18,19)
• InChIKey: HLCYSALMABIEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.54755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4670398
• LogD (pH = 7.4): 1.467703
• Log P: 1.4677117
• 摩尔折射率: 74.2166 cm^3
• 极化性: 25.87206 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5