6-methoxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidin-4-amine

• ChemBase编号: 360872
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(ncnn1C)C(Nc1ncnc(c1)OC)CC(C)C
• Canonical SMILES: COc1ncnc(c1)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C13H20N6O/c1-9(2)5-10(13-16-8-17-19(13)3)18-11-6-12(20-4)15-7-14-11/h6-10H,5H2,1-4H3,(H,14,15,18)
• InChIKey: KMZFJOSQGDHEQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.494975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8379754
• LogD (pH = 7.4): 1.9145408
• Log P: 1.9156117
• 摩尔折射率: 90.1909 cm^3
• 极化性: 28.709389 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: 2.27
• LOG S: -3.15
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6