N-[2-(ethylsulfanyl)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 318660
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: n1c(N2CCN(C(=O)Nc3c(SCC)cccc3)CC2)nccc1OC
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C18H23N5O2S/c1-3-26-15-7-5-4-6-14(15)20-18(24)23-12-10-22(11-13-23)17-19-9-8-16(21-17)25-2/h4-9H,3,10-13H2,1-2H3,(H,20,24)
• InChIKey: DUDUQCYTIFOKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• Synonyms: N-[2-(ethylthio)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.088937
• LogD (pH = 7.4): 3.1356757
• Log P: 3.1363115
• Molar Refractivity: 106.8834 cm^3
• Polarizability: 39.34814 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.63
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5