7-(2-ethoxyethoxy)-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 841682
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2n(nc1)cccn2)C1c2c(NC(=O)C1)cc(cc2)OCCOCC
• Canonical SMILES: CCOCCOc1ccc2c(c1)NC(=O)CC2c1cnn2c1nccc2
• InChI: InChI=1S/C19H20N4O3/c1-2-25-8-9-26-13-4-5-14-15(11-18(24)22-17(14)10-13)16-12-21-23-7-3-6-20-19(16)23/h3-7,10,12,15H,2,8-9,11H2,1H3,(H,22,24)
• InChIKey: CEBTVPXOQVHUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethoxyethoxy)-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-ethoxyethoxy)-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-ethoxyethoxy)-4-pyrazolo[1,5-a]pyrimidin-3-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.404911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7693089
• LogD (pH = 7.4): 1.7693292
• Log P: 1.7693299
• 摩尔折射率: 108.8004 cm^3
• 极化性: 36.719776 Å^3
• 极化表面积: 77.75 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: 2.04
• LOG S: -3.51
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6