2-(butylsulfanyl)-N4-methyl-N4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase编号: 848753
• 分子式: C15H24N6S
• 平均质量: 320.45626
• 单一同位素质量: 320.1783158
• SMILES: n1c(cc(nc1SCCCC)N)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C15H24N6S/c1-4-5-8-22-15-18-13(16)9-14(19-15)20(2)7-6-12-10-17-21(3)11-12/h9-11H,4-8H2,1-3H3,(H2,16,18,19)
• InChIKey: AWCLFCURDKTUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-methyl-N4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-methyl-N4-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7661403
• LogD (pH = 7.4): 3.1040173
• Log P: 3.485887
• 摩尔折射率: 107.377 cm^3
• 极化性: 34.86467 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.64
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 8