5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase编号: 821965
• 分子式: C13H16N8OS
• 平均质量: 332.38414
• 单一同位素质量: 332.11677817
• SMILES: c1(c2nc(ncc2OC)NCCSc2[nH]nnc2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H16N8OS/c1-21-9(3-4-17-21)12-10(22-2)7-15-13(18-12)14-5-6-23-11-8-16-20-19-11/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,18)(H,16,19,20)
• InChIKey: KPGUIDKCWSDZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-2-amine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 7.563905
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.60078776
• LogD (pH = 7.4): 0.38782412
• Log P: 0.6074169
• 摩尔折射率: 101.2192 cm^3
• 极化性: 34.013554 Å^3
• 极化表面积: 106.43 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: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.79
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 7