N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 677010
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12-11-13(2)21-16(20-12)8-10-19-17(22)15-6-5-14(24-15)7-9-18(3,4)23/h5-6,11,23H,8,10H2,1-4H3,(H,19,22)
• InChIKey: OWZDLUJIFRYFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.469791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9707611
• LogD (pH = 7.4): 0.9715101
• Log P: 0.97152007
• 摩尔折射率: 88.4763 cm^3
• 极化性: 33.80231 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6