N-(2,4-dimethylphenyl)-3-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide

• ChemBase ID: 856708
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)CCNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-4-5-16(14(3)8-12)23-17(25)6-7-20-19(26)15-10-22-24-11-13(2)9-21-18(15)24/h4-5,8-11H,6-7H2,1-3H3,(H,20,26)(H,23,25)
• InChIKey: UWKYRRQAMFMDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• Synonyms: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.817788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4168477
• LogD (pH = 7.4): 2.4168496
• Log P: 2.416851
• Molar Refractivity: 111.9336 cm^3
• Polarizability: 36.852978 Å^3
• Polar Surface Area: 88.39 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: 2.35
• LOG S: -3.77
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5