6-amino-2-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase ID: 676418
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: n12c(nc(cc1NCCc1nc(cc(n1)O)N)C(C)C)ccn2
• Canonical SMILES: Nc1nc(CCNc2cc(nc3n2ncc3)C(C)C)nc(c1)O
• InChI: InChI=1S/C15H19N7O/c1-9(2)10-7-14(22-13(19-10)4-6-18-22)17-5-3-12-20-11(16)8-15(23)21-12/h4,6-9,17H,3,5H2,1-2H3,(H3,16,20,21,23)
• InChIKey: WLHUIUMONHKEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-[2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol
• Synonyms: 6-amino-2-{2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.356822
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.311478
• LogD (pH = 7.4): 2.3117898
• Log P: 2.3117983
• Molar Refractivity: 99.8089 cm^3
• Polarizability: 32.15434 Å^3
• Polar Surface Area: 114.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.07
• LOG S: -2.4
• Polar Surface Area: 114.25 Å^2
• Rotatable Bonds: 5