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

• ChemBase编号: 670844
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: n1(nc(cc1C)C)CCN(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C15H23N5S/c1-5-21-15-16-9-14(10-17-15)11-19(4)6-7-20-13(3)8-12(2)18-20/h8-10H,5-7,11H2,1-4H3
• InChIKey: NISTUTUAVXXYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16694492
• LogD (pH = 7.4): 1.7849333
• Log P: 2.111678
• 摩尔折射率: 101.5013 cm^3
• 极化性: 34.032543 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.58
• LOG S: -2.62
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7