N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase编号: 715505
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c1(c(nn(c1)C)C)C(Nc1nc(ncc1)SC)C
• Canonical SMILES: CSc1nccc(n1)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C12H17N5S/c1-8(10-7-17(3)16-9(10)2)14-11-5-6-13-12(15-11)18-4/h5-8H,1-4H3,(H,13,14,15)
• InChIKey: JBONDGXDDIOYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(methylthio)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.804136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7855381
• LogD (pH = 7.4): 2.1175835
• Log P: 2.1242526
• 摩尔折射率: 88.4608 cm^3
• 极化性: 28.198738 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.65
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4