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

• ChemBase编号: 720027
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(cnn1cc(cn2)CN1C(CNCC1)C)c1ccccc1
• Canonical SMILES: CC1CNCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-14-9-19-7-8-22(14)12-15-10-20-18-17(11-21-23(18)13-15)16-5-3-2-4-6-16/h2-6,10-11,13-14,19H,7-9,12H2,1H3
• InChIKey: JQBFYQKJXLMPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• IUPAC传统名: 2-methyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• 别名: 6-[(2-methylpiperazin-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: 1
• LogD (pH = 5.5): -1.0488267
• LogD (pH = 7.4): 0.18470612
• Log P: 2.1222415
• 摩尔折射率: 102.6267 cm^3
• 极化性: 36.7632 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.24
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 3