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

• ChemBase编号: 766567
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n12c(nc(cc1N1CCN(c3nc(cnc3C)C)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C20H27N7/c1-13(2)17-11-19(27-18(23-17)10-14(3)24-27)25-6-8-26(9-7-25)20-16(5)21-12-15(4)22-20/h10-13H,6-9H2,1-5H3
• InChIKey: FFTHDEIUIFEYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 3-(4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 7-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5157323
• LogD (pH = 7.4): 2.516651
• Log P: 2.5166628
• 摩尔折射率: 117.5712 cm^3
• 极化性: 39.839424 Å^3
• 极化表面积: 62.45 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: 3.17
• LOG S: -4.57
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3