N2-benzyl-6-{2,7-diazaspiro[4.5]decan-2-yl}-1,3,5-triazine-2,4-diamine

• ChemBase ID: 409821
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1CC2(CC1)CNCCC2
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C18H25N7/c19-15-22-16(21-11-14-5-2-1-3-6-14)24-17(23-15)25-10-8-18(13-25)7-4-9-20-12-18/h1-3,5-6,20H,4,7-13H2,(H3,19,21,22,23,24)
• InChIKey: KBGONLLWNVRUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-{2,7-diazaspiro[4.5]decan-2-yl}-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-{2,7-diazaspiro[4.5]decan-2-yl}-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-(2,7-diazaspiro[4.5]dec-2-yl)-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301005
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5423613
• LogD (pH = 7.4): -0.72473204
• Log P: 2.5331936
• Molar Refractivity: 103.7819 cm^3
• Polarizability: 37.294952 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.14
• LOG S: -0.79
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4