6-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 596349
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C17H19N5O/c1-3-14-8-16(20-11-19-14)18-9-13-10-21-22-17(13)12-4-6-15(23-2)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: KNUMISGCCZWIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.525915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3379998
• LogD (pH = 7.4): 2.8403695
• Log P: 2.8529387
• 摩尔折射率: 91.9754 cm^3
• 极化性: 34.987743 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.92
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6