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

• ChemBase编号: 768970
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C(c1ncncc1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-4-25-16-5-6-18-14(10-16)9-15(19(24)22-18)11-23(3)13(2)17-7-8-20-12-21-17/h5-10,12-13H,4,11H2,1-3H3,(H,22,24)
• InChIKey: WEBACZKYCZBRJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77019167
• LogD (pH = 7.4): 1.97741
• Log P: 2.0710037
• 摩尔折射率: 99.5982 cm^3
• 极化性: 37.20243 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.22
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6