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

• ChemBase编号: 384375
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCSCC
• Canonical SMILES: CCSCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C13H19N5S/c1-4-19-8-7-15-13-14-6-5-12(16-13)11-9-18(3)17-10(11)2/h5-6,9H,4,7-8H2,1-3H3,(H,14,15,16)
• InChIKey: ISDJRXKILBWEDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8365464
• LogD (pH = 7.4): 1.8389736
• Log P: 1.8390046
• 摩尔折射率: 93.0449 cm^3
• 极化性: 31.396675 Å^3
• 极化表面积: 55.63 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: 2.04
• LOG S: -2.96
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6