N-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 460803
• Molecular Formular: C22H21FN4
• Molecular Mass: 360.4273432
• Monoisotopic Mass: 360.17502491
• SMILES: n1c(ncc2c1CCCC2NC/C=C/c1ccc(F)cc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C22H21FN4/c23-18-10-8-16(9-11-18)4-2-13-25-20-6-1-7-21-19(20)15-26-22(27-21)17-5-3-12-24-14-17/h2-5,8-12,14-15,20,25H,1,6-7,13H2/b4-2+
• InChIKey: LVSVBCWAUMJSFI-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2132112
• LogD (pH = 7.4): 2.9127405
• Log P: 4.1312995
• Molar Refractivity: 116.1301 cm^3
• Polarizability: 40.61198 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.96
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5