1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 548402
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C16H20N6O/c1-9-7-10(2)22(19-9)13-5-6-21(8-13)15-14-11(3)20-23-16(14)18-12(4)17-15/h7,13H,5-6,8H2,1-4H3
• InChIKey: QBLQNGPALMNNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9487019
• LogD (pH = 7.4): 1.9515458
• Log P: 1.9515823
• Molar Refractivity: 99.7028 cm^3
• Polarizability: 32.554962 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.34
• LOG S: -3.08
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 2