1'-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 518184
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12c(N3CCC4(c5c([nH]cn5)CCN4C)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H23N7O/c1-3-13-23-14-16(21-11-22-17(14)26-13)25-8-5-18(6-9-25)15-12(19-10-20-15)4-7-24(18)2/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: UCGOZCLCXOFVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86925954
• LogD (pH = 7.4): 0.56745857
• Log P: 0.9635355
• Molar Refractivity: 98.9833 cm^3
• Polarizability: 37.271004 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.24
• LOG S: -2.28
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 2