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

• ChemBase ID: 578516
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: n1c(ncc2c1CCCC2NCc1c(ccc(c1)OC)F)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CNC1CCCc2c1cnc(n2)c1cccnc1)F
• InChI: InChI=1S/C21H21FN4O/c1-27-16-7-8-18(22)15(10-16)12-24-19-5-2-6-20-17(19)13-25-21(26-20)14-4-3-9-23-11-14/h3-4,7-11,13,19,24H,2,5-6,12H2,1H3
• InChIKey: FSABCTIAAUAQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.2747 cm^3
• Polarizability: 39.59986 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9105243
• LogD (pH = 7.4): 2.649051
• Log P: 3.2277756

供应商提供(Chembridge)

• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.8