2-(2-aminopyrimidin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 664794
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C17H25N5O2/c18-16-19-7-2-14(20-16)21-9-6-17(12-21)5-1-8-22(15(17)23)13-3-10-24-11-4-13/h2,7,13H,1,3-6,8-12H2,(H2,18,19,20)
• InChIKey: PNCBLUHKUIKJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(2-aminopyrimidin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(2-amino-4-pyrimidinyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.829824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7989165
• LogD (pH = 7.4): 0.2702991
• Log P: 0.51519203
• Molar Refractivity: 93.1992 cm^3
• Polarizability: 34.504116 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.17
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 2