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

• ChemBase编号: 661238
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C22H27N5O2/c1-3-18-13-21(24-15-23-18)27-9-7-26(8-10-27)14-17-11-16-12-19(29-4-2)5-6-20(16)25-22(17)28/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3,(H,25,28)
• InChIKey: DHCWNBAOTXYDCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.67
• 极化表面积: 74.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.06522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93436754
• LogD (pH = 7.4): 2.6554444
• Log P: 2.8608978
• 摩尔折射率: 117.0944 cm^3
• 极化性: 43.059624 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6