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

• ChemBase编号: 709709
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(ncc2CC)N)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)n1nc(cc1C)C)N
• InChI: InChI=1S/C15H22N6/c1-4-12-8-17-15(16)18-14(12)20-6-5-13(9-20)21-11(3)7-10(2)19-21/h7-8,13H,4-6,9H2,1-3H3,(H2,16,17,18)
• InChIKey: LWDCGIHFANALNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.560116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8527567
• LogD (pH = 7.4): 1.919997
• Log P: 2.0688012
• 摩尔折射率: 97.0532 cm^3
• 极化性: 30.907726 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3