N3-[2-(2-aminoethyl)quinazolin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 551715
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCCNc1cnccc1
• Canonical SMILES: NCCc1nc(NCCCNc2cccnc2)c2c(n1)cccc2
• InChI: InChI=1S/C18H22N6/c19-9-8-17-23-16-7-2-1-6-15(16)18(24-17)22-12-4-11-21-14-5-3-10-20-13-14/h1-3,5-7,10,13,21H,4,8-9,11-12,19H2,(H,22,23,24)
• InChIKey: IXHWAXACQHWTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(2-aminoethyl)quinazolin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-[2-(2-aminoethyl)quinazolin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: N-[2-(2-aminoethyl)quinazolin-4-yl]-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8654584
• LogD (pH = 7.4): -0.40903053
• Log P: 1.5976094
• Molar Refractivity: 98.9826 cm^3
• Polarizability: 37.70572 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.54
• LOG S: -2.71
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 8