1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 393060
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(C1)N(C)C)CC
• InChI: InChI=1S/C18H28N6O/c1-5-22(6-2)11-14-9-19-17-16(10-20-24(17)12-14)18(25)23-8-7-15(13-23)21(3)4/h9-10,12,15H,5-8,11,13H2,1-4H3
• InChIKey: FQBOPPWWPCGEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.347982
• LogD (pH = 7.4): -1.9172255
• Log P: 0.5728241
• 摩尔折射率: 111.271 cm^3
• 极化性: 37.808327 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.76
• LOG S: -1.52
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6