methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase ID: 412491
• Molecular Formular: C18H24N4S
• Molecular Mass: 328.47496
• Monoisotopic Mass: 328.17216779
• SMILES: N1(CC(CN(Cc2cnc(nc2)SC)C)CC1)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4S/c1-21(13-16-10-19-18(23-2)20-11-16)12-15-8-9-22(14-15)17-6-4-3-5-7-17/h3-7,10-11,15H,8-9,12-14H2,1-2H3
• InChIKey: APRYAWZNDRDPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC Traditional name: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[(1-phenylpyrrolidin-3-yl)methyl]amine
• Synonyms: N-methyl-1-[2-(methylthio)pyrimidin-5-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48538068
• LogD (pH = 7.4): 2.2616847
• Log P: 3.2736506
• Molar Refractivity: 100.0377 cm^3
• Polarizability: 37.8912 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -2.79
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6