2-(4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 715860
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H17N7O/c1-19-5-10-22-13(19)12(11-18-22)14(23)20-6-8-21(9-7-20)15-16-3-2-4-17-15/h2-5,10-11H,6-9H2,1H3
• InChIKey: IPNBFEFASAXZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 1-methyl-7-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8747299
• LogD (pH = 7.4): 0.8768228
• Log P: 0.8768496
• 摩尔折射率: 96.682 cm^3
• 极化性: 31.22108 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.45
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 2