N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine

• ChemBase编号: 724185
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1C)CCC)NCCc1n(cnn1)CC
• Canonical SMILES: CCCc1cnc(nc1NCCc1nncn1CC)C
• InChI: InChI=1S/C14H22N6/c1-4-6-12-9-16-11(3)18-14(12)15-8-7-13-19-17-10-20(13)5-2/h9-10H,4-8H2,1-3H3,(H,15,16,18)
• InChIKey: JZXXCKOJXDVFNR-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]-2-methyl-5-propylpyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74902076
• LogD (pH = 7.4): 1.4539188
• Log P: 1.4789042
• 摩尔折射率: 83.5525 cm^3
• 极化性: 29.629131 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.55
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7