4-ethyl-5-methyl-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 741719
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1c(nc(c(c1)C)CC)NCCc1n(ncc1)C
• Canonical SMILES: CCc1nc(NCCc2ccnn2C)ncc1C
• InChI: InChI=1S/C13H19N5/c1-4-12-10(2)9-15-13(17-12)14-7-5-11-6-8-16-18(11)3/h6,8-9H,4-5,7H2,1-3H3,(H,14,15,17)
• InChIKey: DQFBYDCRMZBBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.476036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6650882
• LogD (pH = 7.4): 1.6787441
• Log P: 1.6789211
• 摩尔折射率: 85.3806 cm^3
• 极化性: 26.814716 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.81
• LOG S: -3.4
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5