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

• ChemBase编号: 508308
• 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)NCC(O)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC(O)C)CC
• InChI: InChI=1S/C15H23N5O2/c1-4-19(5-2)9-12-7-16-14-13(8-18-20(14)10-12)15(22)17-6-11(3)21/h7-8,10-11,21H,4-6,9H2,1-3H3,(H,17,22)
• InChIKey: BCSUJIHTIGWAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7159662
• LogD (pH = 7.4): -0.95556176
• Log P: 0.10877467
• 摩尔折射率: 96.4997 cm^3
• 极化性: 32.12562 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: 0.78
• LOG S: -2.09
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7