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

• ChemBase ID: 623985
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: n1c(ncc2c1CCCC2NCc1cnc(nc1)SC)c1cnccc1
• Canonical SMILES: CSc1ncc(cn1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H20N6S/c1-26-19-23-9-13(10-24-19)8-21-16-5-2-6-17-15(16)12-22-18(25-17)14-4-3-7-20-11-14/h3-4,7,9-12,16,21H,2,5-6,8H2,1H3
• InChIKey: SLLZROIRYTUDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17892851
• LogD (pH = 7.4): 1.9319689
• Log P: 2.5879061
• Molar Refractivity: 114.9643 cm^3
• Polarizability: 40.566753 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -4.07