3,5-dimethoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 562040
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H28N4O3S/c1-27-18-7-17(8-19(9-18)28-2)20(26)22-10-15-5-4-6-25(13-15)14-16-11-23-21(29-3)24-12-16/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H,22,26)
• InChIKey: SCYCVVXZCORNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 3,5-dimethoxy-N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5302561
• LogD (pH = 7.4): 2.0962229
• Log P: 2.3691492
• Molar Refractivity: 117.1116 cm^3
• Polarizability: 44.611572 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -4.35
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5