N-(oxan-4-yl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 726710
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC1CCOCC1
• Canonical SMILES: O1CCC(CC1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-4-16(21-14-6-9-23-10-7-14)15-12-20-18(22-17(15)5-1)13-3-2-8-19-11-13/h2-3,8,11-12,14,16,21H,1,4-7,9-10H2
• InChIKey: LYTXFLGPHVLDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-(oxan-4-yl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: 2-(3-pyridinyl)-N-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7859275
• LogD (pH = 7.4): -0.46455073
• Log P: 1.4652779
• Molar Refractivity: 99.458 cm^3
• Polarizability: 35.177204 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.53
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 3