5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine

• ChemBase编号: 744322
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c2nc(ncc2C)NCCCSc2ccccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCCSc2ccccc2)ncc1C
• InChI: InChI=1S/C18H21N5S/c1-14-11-20-18(22-17(14)15-12-21-23(2)13-15)19-9-6-10-24-16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,19,20,22)
• InChIKey: ZUEVBSLDMNPTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(phenylthio)propyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.43928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5601711
• LogD (pH = 7.4): 3.5617564
• Log P: 3.5617766
• 摩尔折射率: 113.3334 cm^3
• 极化性: 39.15459 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.96
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7