4-(3-{1-[2-(ethylsulfanyl)ethyl]-1H-pyrazol-3-yl}phenyl)-2-methylpyrimidine

• ChemBase ID: 506082
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: n1c(ccn1CCSCC)c1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: CCSCCn1ccc(n1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C18H20N4S/c1-3-23-12-11-22-10-8-18(21-22)16-6-4-5-15(13-16)17-7-9-19-14(2)20-17/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: UDVIGYKADREBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-[2-(ethylsulfanyl)ethyl]-1H-pyrazol-3-yl}phenyl)-2-methylpyrimidine
• IUPAC Traditional name: 4-(3-{1-[2-(ethylsulfanyl)ethyl]pyrazol-3-yl}phenyl)-2-methylpyrimidine
• Synonyms: 4-(3-{1-[2-(ethylthio)ethyl]-1H-pyrazol-3-yl}phenyl)-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9646115
• LogD (pH = 7.4): 3.9663649
• Log P: 3.9663873
• Molar Refractivity: 107.7022 cm^3
• Polarizability: 39.45308 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -4.76
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6