[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 719347
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(c(nnc1)CCNCc1cnc(nc1)c1cc2c(cc1)cccc2)CC
• Canonical SMILES: CCn1cnnc1CCNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N6/c1-2-27-15-25-26-20(27)9-10-22-12-16-13-23-21(24-14-16)19-8-7-17-5-3-4-6-18(17)11-19/h3-8,11,13-15,22H,2,9-10,12H2,1H3
• InChIKey: DSPIFCVXNPWZDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66697264
• LogD (pH = 7.4): 0.98262393
• Log P: 2.323866
• 摩尔折射率: 119.2869 cm^3
• 极化性: 42.47881 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7