2,7,8-trimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 660482
• 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)c(c(cc3)C)C)cccn2
• Canonical SMILES: Cc1cc(C(=O)NCc2cnn3c2nccc3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H19N5O/c1-12-5-6-16-17(9-13(2)24-18(16)14(12)3)20(26)22-10-15-11-23-25-8-4-7-21-19(15)25/h4-9,11H,10H2,1-3H3,(H,22,26)
• InChIKey: PPUHXFBAMWJGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,7,8-trimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 2,7,8-trimethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.082444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7576175
• LogD (pH = 7.4): 2.767502
• Log P: 2.7676296
• 摩尔折射率: 110.9565 cm^3
• 极化性: 38.5637 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.98
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3