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

• ChemBase ID: 754794
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(nc(nc(c1)N)C)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)c1cc(N)nc(n1)C
• InChI: InChI=1S/C18H22N4OS/c1-12-20-16(19)10-17(21-12)22-9-5-6-13(11-22)18(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: QQSQPKXYTHQMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.961356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4013813
• LogD (pH = 7.4): 2.6962776
• Log P: 3.7221467
• Molar Refractivity: 101.9066 cm^3
• Polarizability: 37.42779 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: 2.89
• LOG S: -4.17
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4