(2S,3S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-methylpentanamide

• ChemBase ID: 520780
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(n2c(nc(c1)CC)ccn2)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C14H21N5O/c1-4-9(3)13(14(15)20)18-12-8-10(5-2)17-11-6-7-16-19(11)12/h6-9,13,18H,4-5H2,1-3H3,(H2,15,20)/t9-,13-/m0/s1
• InChIKey: YHWCDQMIOAKFIA-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-methylpentanamide
• Synonyms: N~2~-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.777145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6187629
• LogD (pH = 7.4): 1.6188159
• Log P: 1.6188166
• Molar Refractivity: 88.4364 cm^3
• Polarizability: 29.393923 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.25
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6