diethyl({3-[(2S)-2,4,5,5-tetramethylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 760734
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC(C)(C)N(C[C@@H]1C)C)CC
• InChI: InChI=1S/C20H32N6O/c1-7-24(8-2)12-16-9-21-18-17(10-22-26(18)13-16)19(27)25-14-20(4,5)23(6)11-15(25)3/h9-10,13,15H,7-8,11-12,14H2,1-6H3/t15-/m0/s1
• InChIKey: UFDJDYCXXMNTFL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[(2S)-2,4,5,5-tetramethylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[(2S)-2,4,5,5-tetramethylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4050791
• LogD (pH = 7.4): 0.050183304
• Log P: 1.5668241
• 摩尔折射率: 120.2112 cm^3
• 极化性: 41.48946 Å^3
• 极化表面积: 56.98 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.25
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5