9-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 593627
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(nc(N2CCC3(C(=O)NCCN3C)CC2)cc(n1)N)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H27N7O/c1-22-11-6-19-15(25)17(22)4-9-23(10-5-17)14-12-13(18)20-16(21-14)24-7-2-3-8-24/h12H,2-11H2,1H3,(H,19,25)(H2,18,20,21)
• InChIKey: OFUYEDOJVQYNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.61826
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8819125
• LogD (pH = 7.4): 0.49162734
• Log P: 0.6885409
• Molar Refractivity: 100.7193 cm^3
• Polarizability: 36.463352 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.41
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 2