6-ethoxy-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 462773
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-2-27-17-4-5-18-15(13-17)12-16(19(26)23-18)14-24-8-10-25(11-9-24)20-21-6-3-7-22-20/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,26)
• InChIKey: LNIOVGOGBCXUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.06522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5283428
• LogD (pH = 7.4): 1.9439538
• Log P: 2.1133204
• 摩尔折射率: 107.5085 cm^3
• 极化性: 39.461025 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.99
• LOG S: -4.42
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5