2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine

• ChemBase ID: 600064
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(C(=O)N2CCN(c3nc(cc(n3)C)C)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCN(CC1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-9-12(2)19-17(18-11)21-7-5-20(6-8-21)16(22)15-14(23-4)10-13(3)24-15/h9-10H,5-8H2,1-4H3
• InChIKey: UHGMXWHNCOGNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• Synonyms: 2-{4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3170915
• LogD (pH = 7.4): 2.4269626
• Log P: 2.428565
• Molar Refractivity: 95.6811 cm^3
• Polarizability: 35.260983 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.33
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3