5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 490583
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(c2nc(N3CCN(Cc4n(ccn4)C)CC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N9/c1-13-10-19-17(22-15(13)16-20-12-21-24(16)3)26-8-6-25(7-9-26)11-14-18-4-5-23(14)2/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: SALYWZWSYQHCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4382005
• LogD (pH = 7.4): 1.2191138
• Log P: 1.251913
• 摩尔折射率: 122.7864 cm^3
• 极化性: 37.593697 Å^3
• 极化表面积: 80.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: -0.36
• LOG S: -1.77
• 极化表面积: 80.79 Å^2