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

• ChemBase编号: 860025
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12n(ncc1CNC(=O)c1c3c(nc(c1)C)ccc(c3)C)cccn2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C19H17N5O/c1-12-4-5-17-15(8-12)16(9-13(2)23-17)19(25)21-10-14-11-22-24-7-3-6-20-18(14)24/h3-9,11H,10H2,1-2H3,(H,21,25)
• InChIKey: QDQORYMFTOTZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2486374
• LogD (pH = 7.4): 2.2541378
• Log P: 2.2542083
• 摩尔折射率: 105.9153 cm^3
• 极化性: 36.798294 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: 2.06
• LOG S: -4.49
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3