5-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 553969
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C15H20N4O2/c1-5-11-8-16-10(2)18-14(11)17-9-12-6-7-13(21-12)15(20)19(3)4/h6-8H,5,9H2,1-4H3,(H,16,17,18)
• InChIKey: KMJQQXOUIZUXIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.128838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86361593
• LogD (pH = 7.4): 1.5409842
• Log P: 1.5636675
• 摩尔折射率: 83.249 cm^3
• 极化性: 29.892702 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: 1.11
• LOG S: -2.25
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5