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

• ChemBase编号: 695347
• 分子式: C17H27N9
• 平均质量: 357.45658
• 单一同位素质量: 357.23894191
• SMILES: n1c(cc(nc1N)N1CCN(Cc2ncnn2CC)CC1)N1CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C17H27N9/c1-2-26-16(19-13-20-26)12-23-7-9-25(10-8-23)15-11-14(21-17(18)22-15)24-5-3-4-6-24/h11,13H,2-10,12H2,1H3,(H2,18,21,22)
• InChIKey: DURFZEPSLRSNRS-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}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.026691
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.10283629
• LogD (pH = 7.4): 1.3824244
• Log P: 1.4533033
• 摩尔折射率: 117.2097 cm^3
• 极化性: 37.73649 Å^3
• 极化表面积: 92.23 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: 1
• Log P: 1.33
• LOG S: -1.93
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 5