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

• ChemBase编号: 447272
• 分子式: C15H24N8
• 平均质量: 316.40466
• 单一同位素质量: 316.21239281
• SMILES: n1c(N2CCN(Cc3ncnn3CC)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C15H24N8/c1-3-16-13-5-6-17-15(20-13)22-9-7-21(8-10-22)11-14-18-12-19-23(14)4-2/h5-6,12H,3-4,7-11H2,1-2H3,(H,16,17,20)
• InChIKey: QERZABJLOMRGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.038589288
• LogD (pH = 7.4): 0.9696073
• Log P: 1.0035164
• 摩尔折射率: 105.1686 cm^3
• 极化性: 33.63843 Å^3
• 极化表面积: 75.0 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: 1
• Log P: 1.07
• LOG S: -1.42
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6