{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 788806
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)SC)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cnc(nc1)SC)C
• InChI: InChI=1S/C19H23N5OS/c1-13(20-9-15-10-21-19(26-4)22-11-15)18-12-23-24(14(18)2)16-5-7-17(25-3)8-6-16/h5-8,10-13,20H,9H2,1-4H3
• InChIKey: ZJTZJWGYLDBIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79795873
• LogD (pH = 7.4): 2.5275137
• Log P: 3.183844
• 摩尔折射率: 107.6812 cm^3
• 极化性: 41.45323 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.73
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5