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

• ChemBase编号: 772930
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(C(=O)N[C@H]3[C@@H](C3)c3ccccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@@H]1C[C@H]1c1ccccc1)CC
• InChI: InChI=1S/C21H25N5O/c1-3-25(4-2)13-15-11-22-20-18(12-23-26(20)14-15)21(27)24-19-10-17(19)16-8-6-5-7-9-16/h5-9,11-12,14,17,19H,3-4,10,13H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
• InChIKey: FFEMYYYYBQYYEF-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47809163
• LogD (pH = 7.4): 1.2823142
• Log P: 2.346643
• 摩尔折射率: 117.5664 cm^3
• 极化性: 40.3481 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: 2.79
• LOG S: -4.23
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7