3-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 373783
• Molecular Formular: C14H12N8O
• Molecular Mass: 308.29808
• Monoisotopic Mass: 308.11340704
• SMILES: n1(c(nnn1)CNc1c2c(onc2C)ncn1)c1ccccc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C14H12N8O/c1-9-12-13(16-8-17-14(12)23-19-9)15-7-11-18-20-21-22(11)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16,17)
• InChIKey: UNKXZLMDIDDRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540088
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.82989645
• LogD (pH = 7.4): 0.8342349
• Log P: 0.8342905
• Molar Refractivity: 86.4179 cm^3
• Polarizability: 31.08118 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.29
• LOG S: -1.83
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 4