6-methyl-2-{2-[2-(5-propylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 863112
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2oc(cc2)CCC)n(ccn1)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCCc1ccc(o1)c1nccn1CCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H20N4O2/c1-3-4-13-5-6-14(23-13)17-18-8-10-21(17)9-7-15-19-12(2)11-16(22)20-15/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,19,20,22)
• InChIKey: ALEJNTDDKKIRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-[2-(5-propylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{2-[2-(5-propylfuran-2-yl)imidazol-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{2-[2-(5-propyl-2-furyl)-1H-imidazol-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.244286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8641261
• LogD (pH = 7.4): 1.9545858
• Log P: 1.9614516
• 摩尔折射率: 98.9858 cm^3
• 极化性: 33.51104 Å^3
• 极化表面积: 72.42 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.96
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 6