2-ethyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 546302
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c(cnn1cc(cn2)CN1CC(N(CC1)C(C)C)CC)c1ccccc1
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H29N5/c1-4-20-16-25(10-11-26(20)17(2)3)14-18-12-23-22-21(13-24-27(22)15-18)19-8-6-5-7-9-19/h5-9,12-13,15,17,20H,4,10-11,14,16H2,1-3H3
• InChIKey: MBMGDFNTQRWZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• 别名: 6-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5622281
• LogD (pH = 7.4): 2.118375
• Log P: 3.8011947
• 摩尔折射率: 121.6128 cm^3
• 极化性: 44.15004 Å^3
• 极化表面积: 36.67 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: 1.91
• LOG S: -2.47
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5