3-butyl-1-methyl-4-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one

• ChemBase编号: 564529
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C17H25N5O2/c1-4-5-6-14-17(24)20(3)7-8-21(14)11-13-10-16(23)22-15(18-13)9-12(2)19-22/h9-10,14,18H,4-8,11H2,1-3H3
• InChIKey: SMPLELDQMIXZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• 别名: 5-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.654895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45414487
• LogD (pH = 7.4): 1.0131215
• Log P: 1.0281378
• 摩尔折射率: 94.4591 cm^3
• 极化性: 35.08264 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.45
• LOG S: -2.85
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5