2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase ID: 793127
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c1(CC(=O)N2CC(O)COCC2)c(nc(nc1C)N)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C13H20N4O3/c1-8-11(9(2)16-13(14)15-8)5-12(19)17-3-4-20-7-10(18)6-17/h10,18H,3-7H2,1-2H3,(H2,14,15,16)
• InChIKey: WYUAETMDIHCNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• Synonyms: 4-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078428
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5794989
• LogD (pH = 7.4): -1.4109895
• Log P: -1.4083418
• Molar Refractivity: 74.5119 cm^3
• Polarizability: 27.962221 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -1.68
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 2