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

• ChemBase编号: 767075
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(C(=O)N[C@@H](c3ccccc3)CO)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-24(4-2)12-15-10-21-19-17(11-22-25(19)13-15)20(27)23-18(14-26)16-8-6-5-7-9-16/h5-11,13,18,26H,3-4,12,14H2,1-2H3,(H,23,27)/t18-/m1/s1
• InChIKey: WOGLOSZGXPCFDF-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.833033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3482891
• LogD (pH = 7.4): 0.4121173
• Log P: 1.4764398
• 摩尔折射率: 116.3637 cm^3
• 极化性: 39.854683 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8