(2S)-3-methyl-2-{[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}butanamide

• ChemBase ID: 360382
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(n2c(nc(c1)c1ccncc1)ccn2)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N)Nc1cc(nc2n1ncc2)c1ccncc1)C
• InChI: InChI=1S/C16H18N6O/c1-10(2)15(16(17)23)21-14-9-12(11-3-6-18-7-4-11)20-13-5-8-19-22(13)14/h3-10,15,21H,1-2H3,(H2,17,23)/t15-/m0/s1
• InChIKey: AWPWZNNXRUZHRT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-{[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}butanamide
• Synonyms: N~2~-[5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.610721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1484772
• LogD (pH = 7.4): 1.157627
• Log P: 1.1577451
• Molar Refractivity: 97.2243 cm^3
• Polarizability: 33.98998 Å^3
• Polar Surface Area: 98.2 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: 1.3
• LOG S: -2.57
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 5