(3S,4S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3,4-diol

• ChemBase编号: 583956
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC[C@@H]([C@H](C1)O)O)CC
• InChI: InChI=1S/C17H25N5O3/c1-3-20(4-2)9-12-7-18-16-13(8-19-22(16)10-12)17(25)21-6-5-14(23)15(24)11-21/h7-8,10,14-15,23-24H,3-6,9,11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: ZERUTDIWDSRWDB-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5908616
• LogD (pH = 7.4): -1.8304348
• Log P: -0.76625735
• 摩尔折射率: 105.5067 cm^3
• 极化性: 35.726006 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.57
• LOG S: -0.85
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 5