2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 488320
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12c(nc(nc2NCCc2c3c(n[nH]2)CCCC3)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCc2[nH]nc3c2CCCC3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H20N6O/c1-9-18-15(14-16(19-9)23-10(2)20-14)17-8-7-13-11-5-3-4-6-12(11)21-22-13/h3-8H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: JYMDOOXWWSOUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: 2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: 2,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.020498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0610986
• LogD (pH = 7.4): 2.0631132
• Log P: 2.063139
• Molar Refractivity: 89.0137 cm^3
• Polarizability: 32.554226 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.29
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4