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

• ChemBase ID: 494893
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC(c1cc(N[C@H](C(=O)N)C(C)C)n2c(n1)ccn2)C
• InChI: InChI=1S/C14H21N5O/c1-8(2)10-7-12(18-13(9(3)4)14(15)20)19-11(17-10)5-6-16-19/h5-9,13,18H,1-4H3,(H2,15,20)/t13-/m0/s1
• InChIKey: NEUAJJQSTIRZTG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}butanamide
• IUPAC Traditional name: (2S)-2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-methylbutanamide
• Synonyms: N~2~-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.717182
• LogD (pH = 7.4): 1.7172335
• Log P: 1.7172343
• Molar Refractivity: 88.4099 cm^3
• Polarizability: 29.393444 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.09
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5