2-(dimethylamino)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 714741
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: C1(=NC2(C(=O)N1)CCN(c1c3c(onc3C)ncn1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C15H19N7O2/c1-9-10-11(16-8-17-12(10)24-20-9)22-6-4-15(5-7-22)13(23)18-14(19-15)21(2)3/h8H,4-7H2,1-3H3,(H,18,19,23)
• InChIKey: WBAATTGSXJMJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026803
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5141787
• LogD (pH = 7.4): -0.14888118
• Log P: -0.14153066
• Molar Refractivity: 88.5756 cm^3
• Polarizability: 32.55922 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.75
• LOG S: -3.05
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 2