N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 542522
• Molecular Formular: C16H15N7O2
• Molecular Mass: 337.336
• Monoisotopic Mass: 337.12872276
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C16H15N7O2/c1-9-13-15(18-10(2)19-16(13)25-21-9)23(3)8-12-20-14(22-24-12)11-4-6-17-7-5-11/h4-7H,8H2,1-3H3
• InChIKey: GRSKCMQXWAYMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N,3,6-trimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3351636
• LogD (pH = 7.4): 2.335809
• Log P: 2.3358173
• Molar Refractivity: 102.2125 cm^3
• Polarizability: 33.86196 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.5
• LOG S: -2.09
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4