N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 558660
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: n1(c(nnc1)CCNc1ncnc(c1)OC)CC
• Canonical SMILES: COc1ncnc(c1)NCCc1nncn1CC
• InChI: InChI=1S/C11H16N6O/c1-3-17-8-15-16-10(17)4-5-12-9-6-11(18-2)14-7-13-9/h6-8H,3-5H2,1-2H3,(H,12,13,14)
• InChIKey: NLSNCPKQMGFPRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.463903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.004844413
• LogD (pH = 7.4): 0.08863906
• Log P: 0.08997202
• 摩尔折射率: 71.4616 cm^3
• 极化性: 24.979826 Å^3
• 极化表面积: 77.75 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: 0.48
• LOG S: -1.42
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6