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

• ChemBase编号: 833545
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1c(nc(cc1N1CCN(Cc2ncnn2CC)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C19H30N8/c1-3-16-13-17(23-19(22-16)26-7-5-6-8-26)25-11-9-24(10-12-25)14-18-20-15-21-27(18)4-2/h13,15H,3-12,14H2,1-2H3
• InChIKey: PHVGZMGJFWRAHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6091581
• LogD (pH = 7.4): 2.1905296
• Log P: 2.5196776
• 摩尔折射率: 121.4142 cm^3
• 极化性: 40.189198 Å^3
• 极化表面积: 66.21 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: 2.3
• LOG S: -2.86
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6