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

• ChemBase编号: 683749
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(nc(c(c1C)CC)C)CCNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCCn1nc(c(c1C)CC)C
• InChI: InChI=1S/C15H23N5/c1-5-13-9-15(18-10-17-13)16-7-8-20-12(4)14(6-2)11(3)19-20/h9-10H,5-8H2,1-4H3,(H,16,17,18)
• InChIKey: CPFFLXJPSVQPMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.669323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9329948
• LogD (pH = 7.4): 2.4540465
• Log P: 2.4673796
• 摩尔折射率: 94.8238 cm^3
• 极化性: 30.411287 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: 3.4
• LOG S: -4.1
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6