4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 488762
• Molecular Formular: C20H23N5S
• Molecular Mass: 365.49512
• Monoisotopic Mass: 365.16741676
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2nc(ncc2)SC)CCC1
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H23N5S/c1-26-20-22-10-9-18(23-20)24-12-5-8-17(15-24)19-21-11-13-25(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-11,13,17H,5,8,12,14-15H2,1H3
• InChIKey: XLVMENGOXKMDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2110133
• LogD (pH = 7.4): 4.327616
• Log P: 4.4375935
• Molar Refractivity: 108.7163 cm^3
• Polarizability: 40.75761 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.69
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5