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

• ChemBase编号: 835288
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H23N5O2/c1-3-14-20-11(2)13(17(24)21-14)10-15(23)22-8-4-12(5-9-22)16-18-6-7-19-16/h6-7,12H,3-5,8-10H2,1-2H3,(H,18,19)(H,20,21,24)
• InChIKey: QCAXWZCNYGNNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 94.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.188623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9402398
• LogD (pH = 7.4): -0.22335349
• Log P: -0.1718916
• 摩尔折射率: 91.2265 cm^3
• 极化性: 34.39565 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4