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

• ChemBase编号: 834525
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(C(=O)NC3(CC3)c3ccccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1(CC1)c1ccccc1)CC
• InChI: InChI=1S/C21H25N5O/c1-3-25(4-2)14-16-12-22-19-18(13-23-26(19)15-16)20(27)24-21(10-11-21)17-8-6-5-7-9-17/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,24,27)
• InChIKey: QKDQJLSQJNVYEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.046287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32861564
• LogD (pH = 7.4): 1.4317915
• Log P: 2.496108
• 摩尔折射率: 117.502 cm^3
• 极化性: 40.34562 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7