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

• ChemBase ID: 659883
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: n12c(nc(cc1NCCc1nc(cc(n1)O)N)c1ccccc1)ccn2
• Canonical SMILES: Nc1nc(CCNc2cc(nc3n2ncc3)c2ccccc2)nc(c1)O
• InChI: InChI=1S/C18H17N7O/c19-14-11-18(26)24-15(23-14)6-8-20-17-10-13(12-4-2-1-3-5-12)22-16-7-9-21-25(16)17/h1-5,7,9-11,20H,6,8H2,(H3,19,23,24,26)
• InChIKey: RKFVNARBTFOEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol
• Synonyms: 6-amino-2-{2-[(5-phenylpyrazolo[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): 2.9691937
• LogD (pH = 7.4): 2.969498
• Log P: 2.9695065
• Molar Refractivity: 110.7802 cm^3
• Polarizability: 37.623173 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: 1.55
• LOG S: -3.06
• Polar Surface Area: 114.25 Å^2
• Rotatable Bonds: 5