3-{methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propane-1,2-diol

• ChemBase ID: 816366
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: n12c(nc(cc1N(CC(O)CO)C)C(C)C)cc(n2)C
• Canonical SMILES: OCC(CN(c1cc(nc2n1nc(c2)C)C(C)C)C)O
• InChI: InChI=1S/C14H22N4O2/c1-9(2)12-6-14(17(4)7-11(20)8-19)18-13(15-12)5-10(3)16-18/h5-6,9,11,19-20H,7-8H2,1-4H3
• InChIKey: VRSGFPZFNZPRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propane-1,2-diol
• IUPAC Traditional name: 3-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0357659
• LogD (pH = 7.4): 1.0361283
• Log P: 1.036133
• Molar Refractivity: 88.0947 cm^3
• Polarizability: 29.354094 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.21
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 5