6-ethyl-2-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 519628
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12n(ncc1CNC(=O)c1c3c(nc(c1)C)ccc(c3)CC)cccn2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H19N5O/c1-3-14-5-6-18-16(10-14)17(9-13(2)24-18)20(26)22-11-15-12-23-25-8-4-7-21-19(15)25/h4-10,12H,3,11H2,1-2H3,(H,22,26)
• InChIKey: BTISZFKWWQAEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.966571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6933663
• LogD (pH = 7.4): 2.6987085
• Log P: 2.698777
• 摩尔折射率: 110.5163 cm^3
• 极化性: 38.641365 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.04
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4