2-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 405338
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H18N4O3/c1-11-9-16(23)22-15(20-11)7-8-19-18(24)13-10-17(25-2)21-14-6-4-3-5-12(13)14/h3-6,9-10H,7-8H2,1-2H3,(H,19,24)(H,20,22,23)
• InChIKey: SZVSJSSYYITZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 2-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2732455
• LogD (pH = 7.4): 1.267904
• Log P: 1.2733337
• 摩尔折射率: 94.0402 cm^3
• 极化性: 36.15601 Å^3
• 极化表面积: 92.68 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.57
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5