3-[methyl({5-methylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide

• ChemBase ID: 758859
• Molecular Formular: C11H15N5O
• Molecular Mass: 233.2697
• Monoisotopic Mass: 233.12766013
• SMILES: n12c(cc(nc1ccn2)C)N(CCC(=O)N)C
• Canonical SMILES: NC(=O)CCN(c1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C11H15N5O/c1-8-7-11(15(2)6-4-9(12)17)16-10(14-8)3-5-13-16/h3,5,7H,4,6H2,1-2H3,(H2,12,17)
• InChIKey: UVZLEHVKCNCBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({5-methylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• IUPAC Traditional name: 3-[methyl({5-methylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• Synonyms: N~3~-methyl-N~3~-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.845225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.110318765
• LogD (pH = 7.4): -0.11026954
• Log P: -0.11026891
• Molar Refractivity: 74.6532 cm^3
• Polarizability: 23.887917 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.06
• LOG S: -2.16
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4