N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 605851
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(ncnn1CC)C(Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC(c1ncnn1CC)C
• InChI: InChI=1S/C11H16N6O/c1-4-17-11(14-7-15-17)8(2)16-9-5-10(18-3)13-6-12-9/h5-8H,4H2,1-3H3,(H,12,13,16)
• InChIKey: AQWVCPASEUSNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxypyrimidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.645172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.94023246
• LogD (pH = 7.4): 1.017232
• Log P: 1.0183096
• 摩尔折射率: 81.2659 cm^3
• 极化性: 25.044004 Å^3
• 极化表面积: 77.75 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: 1.34
• LOG S: -2.16
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5