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

• ChemBase ID: 473895
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: c1(c2c(onc2C)ncn1)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C17H17N7O/c1-12-15-16(19-10-20-17(15)25-23-12)22-14(13-5-3-2-4-6-13)7-8-24-11-18-9-21-24/h2-6,9-11,14H,7-8H2,1H3,(H,19,20,22)
• InChIKey: NDBFBFNQYGXATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3818564
• LogD (pH = 7.4): 1.3864292
• Log P: 1.3864878
• Molar Refractivity: 106.8581 cm^3
• Polarizability: 34.858654 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -3.46
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6