5-ethyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 529857
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(ncc(cn1)CC)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: CCc1cnc(nc1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H19N5/c1-2-14-10-18-17(19-11-14)20-12-15-6-3-4-7-16(15)13-22-9-5-8-21-22/h3-11H,2,12-13H2,1H3,(H,18,19,20)
• InChIKey: PREDNFOZZHVXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.195011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0341065
• LogD (pH = 7.4): 3.0360708
• Log P: 3.0360959
• 摩尔折射率: 100.6329 cm^3
• 极化性: 32.879307 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.66
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6