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

• ChemBase编号: 436773
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1nc(C)nc(c1)C1CCNCC1)C)C
• InChI: InChI=1S/C19H30N6/c1-6-25-14(4)19(13(3)24-25)12(2)21-18-11-17(22-15(5)23-18)16-7-9-20-10-8-16/h11-12,16,20H,6-10H2,1-5H3,(H,21,22,23)
• InChIKey: QYTSWYZUDQKVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.411074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3196373
• LogD (pH = 7.4): -0.35759345
• Log P: 2.140767
• 摩尔折射率: 115.3017 cm^3
• 极化性: 38.572826 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.64
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5