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

• ChemBase编号: 742258
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1([nH]nc(c1)CN(Cc1cnc(nc1)SCC)C)C1CC1
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1cc([nH]n1)C1CC1)C
• InChI: InChI=1S/C15H21N5S/c1-3-21-15-16-7-11(8-17-15)9-20(2)10-13-6-14(19-18-13)12-4-5-12/h6-8,12H,3-5,9-10H2,1-2H3,(H,18,19)
• InChIKey: GLDYJBLCWOSGBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5906374
• LogD (pH = 7.4): 2.2635598
• Log P: 2.284625
• 摩尔折射率: 88.8886 cm^3
• 极化性: 33.46069 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: 2.32
• LOG S: -2.39
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7