5-methyl-5-(4-methylpent-3-en-1-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-2-one

• ChemBase编号: 742660
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2n(nc1)cccn2)CN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1cnn2c1nccc2)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)6-4-8-19(3)9-7-17(24)22(14-19)13-16-12-21-23-11-5-10-20-18(16)23/h5-6,10-12H,4,7-9,13-14H2,1-3H3
• InChIKey: PSJAEJUXKBCHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8955045
• LogD (pH = 7.4): 2.895523
• Log P: 2.8955233
• 摩尔折射率: 106.7561 cm^3
• 极化性: 36.560425 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.0
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5