1-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 712778
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(N2CCN(C(=O)Cn3c(=O)c(ccc3)OC)CC2)nc(cc(n1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-13-11-14(2)20-18(19-13)22-9-7-21(8-10-22)16(24)12-23-6-4-5-15(26-3)17(23)25/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: OXAWYKPYYLGWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.266068
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1302848
• LogD (pH = 7.4): -0.02041277
• Log P: -0.018810378
• 摩尔折射率: 99.7027 cm^3
• 极化性: 36.52226 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4