({3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 723705
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H](CC[C@H]1C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1[C@H](C)CC[C@@H]1C)CC
• InChI: InChI=1S/C18H27N5O/c1-5-21(6-2)11-15-9-19-17-16(10-20-22(17)12-15)18(24)23-13(3)7-8-14(23)4/h9-10,12-14H,5-8,11H2,1-4H3/t13-,14+
• InChIKey: OUOFDVDGTDCWRY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: N-[(3-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.97966605
• LogD (pH = 7.4): 0.78076303
• Log P: 1.8449253
• 摩尔折射率: 107.0639 cm^3
• 极化性: 36.28037 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.92
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5