9-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 610490
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Nc1nc(nc(n1)NCc1ccccc1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H24N8O/c19-15-23-16(21-12-13-4-2-1-3-5-13)25-17(24-15)26-10-6-18(7-11-26)14(27)20-8-9-22-18/h1-5,22H,6-12H2,(H,20,27)(H3,19,21,23,24,25)
• InChIKey: VIWIKSYKNPVJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3281
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.534834
• LogD (pH = 7.4): 0.08075957
• Log P: 0.9635564
• Molar Refractivity: 107.3257 cm^3
• Polarizability: 38.52808 Å^3
• Polar Surface Area: 121.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.7
• LOG S: -1.74
• Polar Surface Area: 121.09 Å^2
• Rotatable Bonds: 4