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

• ChemBase编号: 599680
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC(c1ccccc1)C)CC
• InChI: InChI=1S/C21H27N5O/c1-4-25(5-2)14-17-12-22-20-19(13-24-26(20)15-17)21(27)23-11-16(3)18-9-7-6-8-10-18/h6-10,12-13,15-16H,4-5,11,14H2,1-3H3,(H,23,27)
• InChIKey: WPYYWMDOPXTCIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.67

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.783438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06433204
• LogD (pH = 7.4): 1.6960725
• Log P: 2.7604089
• 摩尔折射率: 119.6278 cm^3
• 极化性: 41.078423 Å^3
• 极化表面积: 62.53 Å^2