N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 709887
• Molecular Formular: C21H22N4S
• Molecular Mass: 362.49118
• Monoisotopic Mass: 362.15651772
• SMILES: n1c(ncc2c1CCCC2NCc1cc(SC)ccc1)c1cnccc1
• Canonical SMILES: CSc1cccc(c1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H22N4S/c1-26-17-7-2-5-15(11-17)12-23-19-8-3-9-20-18(19)14-24-21(25-20)16-6-4-10-22-13-16/h2,4-7,10-11,13-14,19,23H,3,8-9,12H2,1H3
• InChIKey: FTAZDFLOWFKIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-[3-(methylthio)benzyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0571785
• LogD (pH = 7.4): 2.7727053
• Log P: 3.934475
• Molar Refractivity: 118.354 cm^3
• Polarizability: 42.361233 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.42
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4