2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-ethylacetamide

• ChemBase ID: 504336
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: n1c(N2CC(CN(CC(=O)NCC)CC2)O)cc(nc1N)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC(C1)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H24N6O2/c1-3-16-13(22)9-19-4-5-20(8-11(21)7-19)12-6-10(2)17-14(15)18-12/h6,11,21H,3-5,7-9H2,1-2H3,(H,16,22)(H2,15,17,18)
• InChIKey: GMKMHPYWSLGFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-ethylacetamide
• Synonyms: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375259
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.8059983
• LogD (pH = 7.4): -1.5497512
• Log P: -0.79822356
• Molar Refractivity: 86.267 cm^3
• Polarizability: 31.822712 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.01
• LOG S: -2.75
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4