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

• ChemBase编号: 647515
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(ncnn1CC)C(NCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CCn1ncnc1C(NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H22N6/c1-4-24-18(22-12-23-24)14(3)19-9-15-10-20-17(21-11-15)16-7-5-6-13(2)8-16/h5-8,10-12,14,19H,4,9H2,1-3H3
• InChIKey: DLDFRTJCURZQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-{[2-(3-methylphenyl)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): 1.7686461
• LogD (pH = 7.4): 2.7540128
• Log P: 2.805107
• 摩尔折射率: 117.6822 cm^3
• 极化性: 36.75484 Å^3
• 极化表面积: 68.52 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: 1.25
• LOG S: -1.61
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6