1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 515651
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2n(ccn2)CCC)CC1)C
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C17H24N8/c1-3-5-23-6-4-18-15(23)12-22-7-9-24(10-8-22)16-11-14(2)21-17-19-13-20-25(16)17/h4,6,11,13H,3,5,7-10,12H2,1-2H3
• InChIKey: YQHYQYGTKAMQPH-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-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-[(1-propylimidazol-2-yl)methyl]piperazine
• 别名: 5-methyl-7-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[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): 0.3296882
• LogD (pH = 7.4): 1.1361078
• Log P: 1.1705532
• 摩尔折射率: 108.9921 cm^3
• 极化性: 36.282303 Å^3
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.48
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 5