N-[3-(methylsulfanyl)propyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 325638
• Molecular Formular: C17H19N5S
• Molecular Mass: 325.43126
• Monoisotopic Mass: 325.13611663
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCCSC
• Canonical SMILES: CSCCCNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5S/c1-23-11-5-9-18-17-19-10-8-16(21-17)14-12-20-22(13-14)15-6-3-2-4-7-15/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,18,19,21)
• InChIKey: YRYIKSJAWCUBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[3-(methylthio)propyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.697599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.326106
• LogD (pH = 7.4): 3.3284009
• Log P: 3.3284302
• Molar Refractivity: 97.8253 cm^3
• Polarizability: 38.183506 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: 3.9
• LOG S: -4.9
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7