1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 568441
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2nn3c(c2)CNCC3)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)Cc2nn3c(c2)CNCC3)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N9/c1-13-8-16(26-17(21-13)19-12-20-26)24-6-4-23(5-7-24)11-14-9-15-10-18-2-3-25(15)22-14/h8-9,12,18H,2-7,10-11H2,1H3
• InChIKey: AEYMMMWIEVLBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 5-methyl-7-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-piperazinyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8621042
• LogD (pH = 7.4): -0.52004194
• Log P: -0.070992716
• 摩尔折射率: 122.0787 cm^3
• 极化性: 37.07936 Å^3
• 极化表面积: 79.41 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: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -0.76
• 极化表面积: 79.41 Å^2
• 可自由旋转的化学键: 3