4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 726897
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc(nc(n1)CN1CC(O)COCC1)N)Nc1cc(ccc1)C
• Canonical SMILES: OC1COCCN(C1)Cc1nc(N)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-3-2-4-12(7-11)18-16-20-14(19-15(17)21-16)9-22-5-6-24-10-13(23)8-22/h2-4,7,13,23H,5-6,8-10H2,1H3,(H3,17,18,19,20,21)
• InChIKey: MNUBLLBBCBXIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol
• Synonyms: 4-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.786425
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.4288094
• LogD (pH = 7.4): 1.5462185
• Log P: 1.5479426
• Molar Refractivity: 93.7318 cm^3
• Polarizability: 34.464336 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.8
• LOG S: -1.28
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 4