N-{[4-(methylsulfanyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}cyclopropanamine

• ChemBase ID: 742851
• Molecular Formular: C20H22N4S
• Molecular Mass: 350.48048
• Monoisotopic Mass: 350.15651772
• SMILES: n1(c(CN(C2CC2)Cc2ccc(SC)cc2)ccc1)c1ncccn1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H22N4S/c1-25-19-9-5-16(6-10-19)14-23(17-7-8-17)15-18-4-2-13-24(18)20-21-11-3-12-22-20/h2-6,9-13,17H,7-8,14-15H2,1H3
• InChIKey: HRYGKEMAUMYDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}cyclopropanamine
• Synonyms: N-[4-(methylthio)benzyl]-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6341093
• LogD (pH = 7.4): 3.404663
• Log P: 4.369693
• Molar Refractivity: 115.4236 cm^3
• Polarizability: 40.35601 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -3.69
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7