methyl 4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

• ChemBase编号: 628443
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n12c(nc(cc1N1CCN(C(=O)OC)CC1)C(C)C)cc(n2)C
• Canonical SMILES: COC(=O)N1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H23N5O2/c1-11(2)13-10-15(21-14(17-13)9-12(3)18-21)19-5-7-20(8-6-19)16(22)23-4/h9-11H,5-8H2,1-4H3
• InChIKey: CQKBGBORIHRZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• 别名: methyl 4-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0495093
• LogD (pH = 7.4): 2.0498705
• Log P: 2.049875
• 摩尔折射率: 97.7848 cm^3
• 极化性: 32.98233 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.43
• LOG S: -2.74
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3