4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 618535
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C16H20N6O2/c1-11-14-15(18-12(2)19-16(14)24-20-11)21-6-4-8-23-13(9-21)10-22-7-3-5-17-22/h3,5,7,13H,4,6,8-10H2,1-2H3
• InChIKey: HPOVOFBUZDHANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 3,6-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4750245
• LogD (pH = 7.4): 1.4752606
• Log P: 1.4752636
• Molar Refractivity: 101.0051 cm^3
• Polarizability: 33.430058 Å^3
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.62
• LOG S: -3.51
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 3