8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 736194
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nc(NCc2ccccc2)nc(n1)N
• InChI: InChI=1S/C18H23N7O/c19-15-22-16(20-11-13-4-2-1-3-5-13)24-17(23-15)25-8-6-18(7-9-25)10-14(26)21-12-18/h1-5H,6-12H2,(H,21,26)(H3,19,20,22,23,24)
• InChIKey: DUIGCQZFCAUZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.614328
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.2697841
• LogD (pH = 7.4): 0.89323294
• Log P: 1.5847578
• Molar Refractivity: 103.9594 cm^3
• Polarizability: 36.998894 Å^3
• Polar Surface Area: 109.06 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: 1.05
• LOG S: -2.67
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 4