2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-ethylpyrimidin-4-amine

• ChemBase编号: 411264
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1(C2CN(c3nc(ccn3)NCC)C2)nc(cc1C)C
• Canonical SMILES: CCNc1ccnc(n1)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H20N6/c1-4-15-13-5-6-16-14(17-13)19-8-12(9-19)20-11(3)7-10(2)18-20/h5-7,12H,4,8-9H2,1-3H3,(H,15,16,17)
• InChIKey: KBBNLFOCRZFHHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50575185
• LogD (pH = 7.4): 1.5683633
• Log P: 1.7093635
• 摩尔折射率: 92.7876 cm^3
• 极化性: 29.1454 Å^3
• 极化表面积: 58.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.45
• 极化表面积: 58.87 Å^2