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

• ChemBase编号: 344472
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(C(=O)NC(c3cnccc3)CC)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C20H26N6O/c1-4-18(16-8-7-9-21-11-16)24-20(27)17-12-23-26-14-15(10-22-19(17)26)13-25(5-2)6-3/h7-12,14,18H,4-6,13H2,1-3H3,(H,24,27)
• InChIKey: IKCWDVLCPZGLNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.804422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0653427
• LogD (pH = 7.4): 0.76292086
• Log P: 1.8281997
• 摩尔折射率: 117.1871 cm^3
• 极化性: 40.175575 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: 2.39
• LOG S: -2.61
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8