2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4,6-dimethylpyrimidine

• ChemBase编号: 574835
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2nc(cc(n2)C)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2nc(C)cc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H27N7/c1-6-17-12-18(27-19(23-17)15(4)16(5)24-27)25-7-9-26(10-8-25)20-21-13(2)11-14(3)22-20/h11-12H,6-10H2,1-5H3
• InChIKey: NFNZHIQELNSNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4,6-dimethylpyrimidine
• IUPAC传统名: 2-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4,6-dimethylpyrimidine
• 别名: 7-[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.03

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9714677
• LogD (pH = 7.4): 3.0816545
• Log P: 3.0832608
• 摩尔折射率: 118.6485 cm^3
• 极化性: 39.75979 Å^3
• 极化表面积: 62.45 Å^2