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

• ChemBase ID: 343066
• Molecular Formular: C22H24N4
• Molecular Mass: 344.45276
• Monoisotopic Mass: 344.20009679
• SMILES: n1c(ncc2c1CCCC2NCCCc1ccccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCCNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C22H24N4/c1-2-7-17(8-3-1)9-5-14-24-20-11-4-12-21-19(20)16-25-22(26-21)18-10-6-13-23-15-18/h1-3,6-8,10,13,15-16,20,24H,4-5,9,11-12,14H2
• InChIKey: ZITKNBWJDNKWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69555855
• LogD (pH = 7.4): 1.939749
• Log P: 3.9714277
• Molar Refractivity: 114.9511 cm^3
• Polarizability: 41.103447 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -4.43
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6