5-{[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 653711
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(n[nH]c(c1)CN(Cc1cnc(nc1)N)C)c1sccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1cccs1)Cc1cnc(nc1)N
• InChI: InChI=1S/C14H16N6S/c1-20(8-10-6-16-14(15)17-7-10)9-11-5-12(19-18-11)13-3-2-4-21-13/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17)
• InChIKey: PSCZOJIMDWKOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl})amino]methyl}pyrimidin-2-amine
• 别名: 5-[(methyl{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}amino)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.707975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20215602
• LogD (pH = 7.4): 1.48452
• Log P: 1.5998743
• 摩尔折射率: 85.743 cm^3
• 极化性: 32.73972 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.57
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5