4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 742587
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C14H17N7OS/c1-9-10(7-21(2)19-9)11-4-5-15-14(17-11)16-6-13-18-12(8-23-3)20-22-13/h4-5,7H,6,8H2,1-3H3,(H,15,16,17)
• InChIKey: PKZMYFXIBZLFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.935596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5450518
• LogD (pH = 7.4): 1.5471264
• Log P: 1.5471542
• 摩尔折射率: 102.7815 cm^3
• 极化性: 34.270466 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.95
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6