N,N-diethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 459882
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC1)N(CC)CC)c1ccccc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)CC
• InChI: InChI=1S/C21H27N5/c1-3-25(4-2)19-10-11-24(16-19)14-17-12-22-21-20(13-23-26(21)15-17)18-8-6-5-7-9-18/h5-9,12-13,15,19H,3-4,10-11,14,16H2,1-2H3
• InChIKey: MGURVVUEVGEBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62189275
• LogD (pH = 7.4): 0.34953865
• Log P: 2.9220572
• 摩尔折射率: 117.5354 cm^3
• 极化性: 42.303288 Å^3
• 极化表面积: 36.67 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.12
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6