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

• ChemBase编号: 577201
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C14H21N5O2/c1-3-18(4-2)9-11-7-16-13-12(8-17-19(13)10-11)14(21)15-5-6-20/h7-8,10,20H,3-6,9H2,1-2H3,(H,15,21)
• InChIKey: PWVAORBJXODGDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1325412
• LogD (pH = 7.4): -1.3721368
• Log P: -0.30780035
• 摩尔折射率: 92.0809 cm^3
• 极化性: 30.290667 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.69
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7