3-methyl-7-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 633583
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: C1(=O)N(CC2(O1)CN(c1nc(ccn1)NC)CCC2)C
• Canonical SMILES: CNc1ccnc(n1)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H19N5O2/c1-14-10-4-6-15-11(16-10)18-7-3-5-13(9-18)8-17(2)12(19)20-13/h4,6H,3,5,7-9H2,1-2H3,(H,14,15,16)
• InChIKey: FQXSWEVSBCLJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-7-[4-(methylamino)pyrimidin-2-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 3-methyl-7-[4-(methylamino)-2-pyrimidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22473414
• LogD (pH = 7.4): 0.8390902
• Log P: 0.9864393
• Molar Refractivity: 76.6499 cm^3
• Polarizability: 27.891098 Å^3
• Polar Surface Area: 70.59 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: 2.03
• LOG S: -2.96
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 2