7-(2-amino-6-methylpyrimidine-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 387080
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C13H17N5O3/c1-8-5-9(17-11(14)16-8)10(19)18-4-2-3-13(7-18)6-15-12(20)21-13/h5H,2-4,6-7H2,1H3,(H,15,20)(H2,14,16,17)
• InChIKey: PQGCAZUYZZVNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-amino-6-methylpyrimidine-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-amino-6-methylpyrimidine-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-amino-6-methylpyrimidin-4-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42722982
• LogD (pH = 7.4): -0.42624524
• Log P: -0.42622933
• Molar Refractivity: 74.609 cm^3
• Polarizability: 27.754631 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -2.4
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 1