6-(aminomethyl)-2-[3-({methyl[2-(phenylsulfanyl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 471990
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1([nH]c(=O)cc(n1)CN)c1cc(CN(CCSc2ccccc2)C)ccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(CCSc1ccccc1)C
• InChI: InChI=1S/C21H24N4OS/c1-25(10-11-27-19-8-3-2-4-9-19)15-16-6-5-7-17(12-16)21-23-18(14-22)13-20(26)24-21/h2-9,12-13H,10-11,14-15,22H2,1H3,(H,23,24,26)
• InChIKey: JSFQCEMZNBGMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-[3-({methyl[2-(phenylsulfanyl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(aminomethyl)-2-[3-({methyl[2-(phenylsulfanyl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(aminomethyl)-2-[3-({methyl[2-(phenylthio)ethyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.287665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1479607
• LogD (pH = 7.4): 0.13450494
• Log P: 2.0191364
• Molar Refractivity: 114.6343 cm^3
• Polarizability: 43.56009 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.77
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 8