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

• ChemBase编号: 725409
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(cnn1cc(cn2)CN1CC(NCC1)C)c1ccccc1
• Canonical SMILES: CC1NCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-14-11-22(8-7-19-14)12-15-9-20-18-17(10-21-23(18)13-15)16-5-3-2-4-6-16/h2-6,9-10,13-14,19H,7-8,11-12H2,1H3
• InChIKey: ZXVQBSCWUQLBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• IUPAC传统名: 3-methyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine
• 别名: 6-[(3-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): -1.0433674
• LogD (pH = 7.4): 0.21959482
• 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