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

• ChemBase编号: 529417
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)SC)C)C)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C18H21N5S/c1-13(19-9-15-10-20-18(24-3)21-11-15)17-12-22-23(14(17)2)16-7-5-4-6-8-16/h4-8,10-13,19H,9H2,1-3H3
• InChIKey: QWIDOAURXHAGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95562863
• LogD (pH = 7.4): 2.6851838
• Log P: 3.3415153
• 摩尔折射率: 101.218 cm^3
• 极化性: 38.95302 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.87
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5