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

• ChemBase编号: 365667
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1cnn2c1ncc(c2)CN(CC)CC)O
• InChI: InChI=1S/C16H25N5O2/c1-4-13(22)8-18-16(23)14-9-19-21-11-12(7-17-15(14)21)10-20(5-2)6-3/h7,9,11,13,22H,4-6,8,10H2,1-3H3,(H,18,23)
• InChIKey: URHAQVINXXMTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.753091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1934438
• LogD (pH = 7.4): -0.4330394
• Log P: 0.63129705
• 摩尔折射率: 101.0237 cm^3
• 极化性: 33.961704 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: 1.31
• LOG S: -2.65
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8