N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 595834
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(ncnn1C)C(Nc1cc(ncn1)C(C)C)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)Nc1ncnc(c1)C(C)C)C
• InChI: InChI=1S/C14H22N6/c1-9(2)11-6-12(16-7-15-11)19-13(10(3)4)14-17-8-18-20(14)5/h6-10,13H,1-5H3,(H,15,16,19)
• InChIKey: MNMJAEGHUFURRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-4-amine
• 别名: 6-isopropyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.066393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.111335
• LogD (pH = 7.4): 2.4795296
• Log P: 2.4871027
• 摩尔折射率: 92.5291 cm^3
• 极化性: 29.769068 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.89
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5