7-(prop-2-en-1-yloxy)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 768346
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12NC(=O)CC(c1ccc(c2)OCC=C)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)OCC=C
• InChI: InChI=1S/C19H22N4O2/c1-3-7-20-19-21-11-13(12-22-19)16-10-18(24)23-17-9-14(25-8-4-2)5-6-15(16)17/h4-6,9,11-12,16H,2-3,7-8,10H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: TWNKHIMXZXXHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(prop-2-en-1-yloxy)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(prop-2-en-1-yloxy)-4-[2-(propylamino)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(allyloxy)-4-[2-(propylamino)pyrimidin-5-yl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.403222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6166015
• LogD (pH = 7.4): 2.6183815
• Log P: 2.6184046
• 摩尔折射率: 100.5321 cm^3
• 极化性: 36.742847 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.33
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7