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

• ChemBase ID: 520934
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n12c(nc(cc1NCc1cc(ncn1)O)C(C)C)ccn2
• Canonical SMILES: Oc1ncnc(c1)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C14H16N6O/c1-9(2)11-6-13(20-12(19-11)3-4-18-20)15-7-10-5-14(21)17-8-16-10/h3-6,8-9,15H,7H2,1-2H3,(H,16,17,21)
• InChIKey: AWRMZVPRIDMHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.763214
• LogD (pH = 7.4): 1.763238
• Log P: 1.763261
• Molar Refractivity: 90.0627 cm^3
• Polarizability: 29.24115 Å^3
• Polar Surface Area: 88.23 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: 0.2
• LOG S: -2.75
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 4