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

• ChemBase ID: 684208
• Molecular Formular: C14H12N8O
• Molecular Mass: 308.29808
• Monoisotopic Mass: 308.11340704
• SMILES: n1c(n[nH]c1CNc1c2c(onc2C)ncn1)c1ccncc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C14H12N8O/c1-8-11-13(17-7-18-14(11)23-22-8)16-6-10-19-12(21-20-10)9-2-4-15-5-3-9/h2-5,7H,6H2,1H3,(H,16,17,18)(H,19,20,21)
• InChIKey: XDHQTCUPUBQBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7664256
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.92590404
• LogD (pH = 7.4): 0.7835354
• Log P: 0.93376184
• Molar Refractivity: 95.5987 cm^3
• Polarizability: 31.056885 Å^3
• Polar Surface Area: 118.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.34
• LOG S: -2.83
• Polar Surface Area: 118.3 Å^2
• Rotatable Bonds: 4