N,N-dimethyl-3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propanamide

• ChemBase ID: 683699
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n12c(nc(cc1NCCC(=O)N(C)C)c1ccccc1)ccn2
• Canonical SMILES: O=C(N(C)C)CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-21(2)17(23)9-10-18-16-12-14(13-6-4-3-5-7-13)20-15-8-11-19-22(15)16/h3-8,11-12,18H,9-10H2,1-2H3
• InChIKey: AIOODXFWMNVZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6034837
• LogD (pH = 7.4): 1.6035225
• Log P: 1.603523
• Molar Refractivity: 100.3845 cm^3
• Polarizability: 34.892796 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.75
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5