2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase ID: 847743
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: n1(c(CN2CC(C(=O)c3ccc(SC)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H24N4OS/c1-28-20-9-7-17(8-10-20)21(27)18-5-2-13-25(15-18)16-19-6-3-14-26(19)22-23-11-4-12-24-22/h3-4,6-12,14,18H,2,5,13,15-16H2,1H3
• InChIKey: YIRQQYUUJGADEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC Traditional name: 2-[2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrrol-1-yl]pyrimidine
• Synonyms: [4-(methylthio)phenyl](1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.494837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9479405
• LogD (pH = 7.4): 3.6628933
• Log P: 4.1629124
• Molar Refractivity: 125.6448 cm^3
• Polarizability: 44.079044 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -4.21
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5