N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 369400
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n1[nH]c2c(c1CNc1c3c(onc3C)ncn1)CCC2
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H14N6O/c1-7-11-12(15-6-16-13(11)20-19-7)14-5-10-8-3-2-4-9(8)17-18-10/h6H,2-5H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: HMQMRYOCLKDLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8765397
• LogD (pH = 7.4): 0.8810767
• Log P: 0.8811348
• Molar Refractivity: 76.2339 cm^3
• Polarizability: 27.205925 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -2.71
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 3