N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 760868
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: n1c(ncc2c1CCCC2NCc1cc(c(cc1)OC)F)c1cnccc1
• Canonical SMILES: COc1ccc(cc1F)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H21FN4O/c1-27-20-8-7-14(10-17(20)22)11-24-18-5-2-6-19-16(18)13-25-21(26-19)15-4-3-9-23-12-15/h3-4,7-10,12-13,18,24H,2,5-6,11H2,1H3
• InChIKey: JXGIUARPFFHHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-(3-fluoro-4-methoxybenzyl)-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5014864
• LogD (pH = 7.4): 2.253841
• Log P: 3.2277756
• Molar Refractivity: 112.2747 cm^3
• Polarizability: 39.600487 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -3.97
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4