4-(3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)piperazin-2-one

• ChemBase编号: 644432
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n12c(nc(cc1NCCCN1CC(=O)NCC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C1NCCN(C1)CCCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-12(2)14-10-15(23-16(20-14)9-13(3)21-23)18-5-4-7-22-8-6-19-17(24)11-22/h9-10,12,18H,4-8,11H2,1-3H3,(H,19,24)
• InChIKey: HXRBCULUMMUTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)piperazin-2-one
• IUPAC传统名: 4-[3-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperazin-2-one
• 别名: 4-{3-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.038601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42951667
• LogD (pH = 7.4): 0.4815116
• Log P: 0.5231003
• 摩尔折射率: 105.3241 cm^3
• 极化性: 35.63441 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.28
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6