6-[(diethylamino)methyl]-N-[1-(pyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 658840
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(C(=O)NC(Cc3ncccc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(Cc1ccccn1)C)CC
• InChI: InChI=1S/C20H26N6O/c1-4-25(5-2)13-16-11-22-19-18(12-23-26(19)14-16)20(27)24-15(3)10-17-8-6-7-9-21-17/h6-9,11-12,14-15H,4-5,10,13H2,1-3H3,(H,24,27)
• InChIKey: FVNRHERENRYGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[1-(pyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[1-(pyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(1-methyl-2-pyridin-2-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.896155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2438521
• LogD (pH = 7.4): 0.5592584
• Log P: 1.624162
• 摩尔折射率: 116.8403 cm^3
• 极化性: 40.178387 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.1
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8