3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)-N-methylpropanamide

• ChemBase ID: 830560
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n12c(cc(nc1ccn2)CC)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C13H19N5O/c1-4-10-9-13(17(3)8-6-12(19)14-2)18-11(16-10)5-7-15-18/h5,7,9H,4,6,8H2,1-3H3,(H,14,19)
• InChIKey: JCIXYODOLVYUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81389517
• LogD (pH = 7.4): 0.8139424
• Log P: 0.813943
• Molar Refractivity: 84.1768 cm^3
• Polarizability: 27.55701 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: 0.65
• LOG S: -1.66
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5