N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 759457
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(n(nc1C)CCCNc1ncc(c(n1)CC)C)C
• Canonical SMILES: CCc1nc(NCCCn2nc(nc2C)C)ncc1C
• InChI: InChI=1S/C14H22N6/c1-5-13-10(2)9-16-14(18-13)15-7-6-8-20-12(4)17-11(3)19-20/h9H,5-8H2,1-4H3,(H,15,16,18)
• InChIKey: ZKJJINRXGAEVSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8059884
• LogD (pH = 7.4): 1.8203056
• Log P: 1.820491
• 摩尔折射率: 93.2187 cm^3
• 极化性: 29.543869 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.8
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6