2-(butylsulfanyl)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 772245
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1(C2CN(c3nc(nc(c3)N)SCCCC)C2)nc(cc1C)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H24N6S/c1-4-5-6-23-16-18-14(17)8-15(19-16)21-9-13(10-21)22-12(3)7-11(2)20-22/h7-8,13H,4-6,9-10H2,1-3H3,(H2,17,18,19)
• InChIKey: UXKVWSLJAZOAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8010275
• LogD (pH = 7.4): 3.1476924
• Log P: 3.493647
• 摩尔折射率: 109.5408 cm^3
• 极化性: 35.898865 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.61
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6