6-[(diethylamino)methyl]-N-(2,3-dihydroxypropyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 706439
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1cnn2c1ncc(c2)CN(CC)CC)C)O
• InChI: InChI=1S/C16H25N5O3/c1-4-20(5-2)8-12-6-17-15-14(7-18-21(15)9-12)16(24)19(3)10-13(23)11-22/h6-7,9,13,22-23H,4-5,8,10-11H2,1-3H3
• InChIKey: DPHQQRWRPSXQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(2,3-dihydroxypropyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(2,3-dihydroxypropyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2,3-dihydroxypropyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.98259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5390697
• LogD (pH = 7.4): -1.7786437
• Log P: -0.71445924
• 摩尔折射率: 102.9401 cm^3
• 极化性: 34.610016 Å^3
• 极化表面积: 94.2 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: 6
• 质子供体: 2
• Log P: -2.66
• LOG S: -0.68
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8