2-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 535518
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c12nc(oc1ncnc2NCC1ON=C(C1)C(C)C)C
• Canonical SMILES: Cc1oc2c(n1)c(NCC1ON=C(C1)C(C)C)ncn2
• InChI: InChI=1S/C13H17N5O2/c1-7(2)10-4-9(20-18-10)5-14-12-11-13(16-6-15-12)19-8(3)17-11/h6-7,9H,4-5H2,1-3H3,(H,14,15,16)
• InChIKey: DUCCIVNMUGFXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093588
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5142604
• LogD (pH = 7.4): 1.5178972
• Log P: 1.5179439
• Molar Refractivity: 73.8297 cm^3
• Polarizability: 27.909744 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -2.47
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4