6-methoxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 831937
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1(ncnc1)c1ccc(C(Nc2ncnc(c2)OC)C)cc1
• Canonical SMILES: COc1ncnc(c1)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C15H16N6O/c1-11(20-14-7-15(22-2)18-9-17-14)12-3-5-13(6-4-12)21-10-16-8-19-21/h3-11H,1-2H3,(H,17,18,20)
• InChIKey: MNVKZJVSPYAOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.460035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0113122
• LogD (pH = 7.4): 2.0929554
• Log P: 2.0941043
• 摩尔折射率: 86.5735 cm^3
• 极化性: 31.661463 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.73
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5