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

• ChemBase编号: 478000
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21N5O2/c1-26-16-4-3-14-11-15(18(25)22-17(14)12-16)13-23-7-9-24(10-8-23)19-20-5-2-6-21-19/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
• InChIKey: UKVHWCKCQGLUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13080736
• LogD (pH = 7.4): 1.5730357
• Log P: 1.7565124
• 摩尔折射率: 102.7599 cm^3
• 极化性: 37.621334 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4