2-methyl-4-(4-methylphenyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 350221
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(n2c(nc(c1)C)ccn2)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C19H23N5/c1-14-4-6-17(7-5-14)22-10-11-23(16(3)13-22)19-12-15(2)21-18-8-9-20-24(18)19/h4-9,12,16H,10-11,13H2,1-3H3
• InChIKey: JEQBCZSPJYNINZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6382432
• LogD (pH = 7.4): 3.649765
• Log P: 3.6499138
• 摩尔折射率: 108.0556 cm^3
• 极化性: 36.264397 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.41
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2