4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 362773
• Molecular Formular: C21H24N6S
• Molecular Mass: 392.52046
• Monoisotopic Mass: 392.1783158
• SMILES: n1c(nccc1C1CCN(Cc2cnc(nc2)SCc2ccccc2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C21H24N6S/c22-20-23-9-6-19(26-20)18-7-10-27(11-8-18)14-17-12-24-21(25-13-17)28-15-16-4-2-1-3-5-16/h1-6,9,12-13,18H,7-8,10-11,14-15H2,(H2,22,23,26)
• InChIKey: DFUKLICBHHTEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-(1-{[2-(benzylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4053386
• LogD (pH = 7.4): 2.975921
• Log P: 3.2462525
• Molar Refractivity: 116.3301 cm^3
• Polarizability: 43.76333 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -2.74
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 6