4-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase ID: 754261
• Molecular Formular: C17H23ClN4S
• Molecular Mass: 350.90932
• Monoisotopic Mass: 350.13319544
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H23ClN4S/c1-12(2)15-10-17(20-13(3)19-15)22-8-6-21(7-9-22)11-14-4-5-16(18)23-14/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: OMLXOGREWKRMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}-6-isopropyl-2-methylpyrimidine
• Synonyms: 4-{4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl}-6-isopropyl-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6159902
• LogD (pH = 7.4): 4.669044
• Log P: 4.7998085
• Molar Refractivity: 97.399 cm^3
• Polarizability: 37.064766 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -4.11
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4