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

• ChemBase编号: 436838
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C15H23N5O2/c1-3-19(4-2)10-12-8-17-14-13(9-18-20(14)11-12)15(22)16-6-5-7-21/h8-9,11,21H,3-7,10H2,1-2H3,(H,16,22)
• InChIKey: DPJZNYJVGHLBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0725815
• LogD (pH = 7.4): -1.3121771
• Log P: -0.24784061
• 摩尔折射率: 96.9463 cm^3
• 极化性: 32.125626 Å^3
• 极化表面积: 82.76 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: 2
• Log P: 0.51
• LOG S: -1.86
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8