5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase ID: 562533
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-24-13-14-6-5-9-22(12-14)17(23)15-10-19-18(20-11-15)21-16-7-3-2-4-8-16/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3,(H,19,20,21)
• InChIKey: QRDJWDFQJJLQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• Synonyms: 5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.92503
• LogD (pH = 7.4): 2.9250336
• Log P: 2.9250352
• Molar Refractivity: 99.1494 cm^3
• Polarizability: 37.327435 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.97
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5