4-methyl-6-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 345387
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: n1c(N2CC(C(=O)c3c(SC)cccc3)CCC2)cc(nc1N)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H22N4OS/c1-12-10-16(21-18(19)20-12)22-9-5-6-13(11-22)17(23)14-7-3-4-8-15(14)24-2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21)
• InChIKey: AJCJCWHFHINMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: [1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl][2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9190645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4691696
• LogD (pH = 7.4): 2.477693
• Log P: 3.3449414
• Molar Refractivity: 101.5062 cm^3
• Polarizability: 37.43041 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.43
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4