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

• ChemBase ID: 744322
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-4-(1-methylpyrazol-4-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• Synonyms: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(phenylthio)propyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.43928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5601711
• LogD (pH = 7.4): 3.5617564
• Log P: 3.5617766
• Molar Refractivity: 113.3334 cm^3
• Polarizability: 39.15459 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -4.96
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7