4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 703079
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(ncnn1CC)CN1CCN(c2nc(nc(c2)CCC)C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C17H27N7/c1-4-6-15-11-16(21-14(3)20-15)23-9-7-22(8-10-23)12-17-18-13-19-24(17)5-2/h11,13H,4-10,12H2,1-3H3
• InChIKey: BEYRLWBSEVFITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8035231
• LogD (pH = 7.4): 2.2397468
• Log P: 2.3394978
• 摩尔折射率: 108.724 cm^3
• 极化性: 36.014698 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.12
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6