2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase ID: 565952
• Molecular Formular: C15H21N7O3
• Molecular Mass: 347.37234
• Monoisotopic Mass: 347.17058757
• SMILES: c1(nc(ccn1)N)N1CC(CN(CC(=O)Nc2noc(c2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)CC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C15H21N7O3/c1-10-6-13(20-25-10)19-14(24)9-21-4-5-22(8-11(23)7-21)15-17-3-2-12(16)18-15/h2-3,6,11,23H,4-5,7-9H2,1H3,(H2,16,17,18)(H,19,20,24)
• InChIKey: RXUMRDQZKBCDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC Traditional name: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• Synonyms: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methylisoxazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.057108
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.3193706
• LogD (pH = 7.4): -0.15609367
• Log P: -0.110268995
• Molar Refractivity: 95.3905 cm^3
• Polarizability: 33.786392 Å^3
• Polar Surface Area: 133.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.35
• LOG S: -3.34
• Polar Surface Area: 133.64 Å^2
• Rotatable Bonds: 4