2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide

• ChemBase ID: 384128
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CN(CC(=O)NC)CC1)O
• Canonical SMILES: CNC(=O)CN1CCN(CC(C1)O)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C14H24N6O2/c1-10-6-12(15-2)18-14(17-10)20-5-4-19(7-11(21)8-20)9-13(22)16-3/h6,11,21H,4-5,7-9H2,1-3H3,(H,16,22)(H,15,17,18)
• InChIKey: SVHZTSUZFWALIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide
• Synonyms: 2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368986
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2394931
• LogD (pH = 7.4): -1.0498431
• Log P: -0.85332745
• Molar Refractivity: 87.0118 cm^3
• Polarizability: 31.822462 Å^3
• Polar Surface Area: 93.62 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: 1.43
• LOG S: -2.67
• Polar Surface Area: 93.62 Å^2
• Rotatable Bonds: 4