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

• ChemBase编号: 545316
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnn2c1ncc(c2)CN(CC)CC)C
• InChI: InChI=1S/C15H23N5O2/c1-4-19(5-2)10-12-8-16-14-13(9-17-20(14)11-12)15(22)18(3)6-7-21/h8-9,11,21H,4-7,10H2,1-3H3
• InChIKey: OSZHVCNOJGCBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9087348
• LogD (pH = 7.4): -1.1483086
• Log P: -0.08412429
• 摩尔折射率: 96.9776 cm^3
• 极化性: 32.12559 Å^3
• 极化表面积: 73.97 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: 1
• Log P: -2.04
• LOG S: -0.99
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7