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

• ChemBase编号: 446026
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(nc(cc1C)C)CCN(c1nc(nc(c1)C)CC)C
• Canonical SMILES: CCc1nc(C)cc(n1)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C15H23N5/c1-6-14-16-11(2)10-15(17-14)19(5)7-8-20-13(4)9-12(3)18-20/h9-10H,6-8H2,1-5H3
• InChIKey: DZEQUNBGHNLQSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3875402
• LogD (pH = 7.4): 2.6192217
• Log P: 2.727907
• 摩尔折射率: 94.0408 cm^3
• 极化性: 30.412672 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5