[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 794068
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H23N5S/c1-5-21-15-16-8-13(9-17-15)10-20(4)7-6-14-11(2)18-19-12(14)3/h8-9H,5-7,10H2,1-4H3,(H,18,19)
• InChIKey: TZYFKASGLVAOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4079291
• LogD (pH = 7.4): 1.3669331
• Log P: 2.1994152
• 摩尔折射率: 91.5639 cm^3
• 极化性: 34.034546 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.49
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7