N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 621972
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(NC(=O)c2cnc(nc2)Nc2ccccc2)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-3-4-10-25-17(14(2)11-22-25)24-18(26)15-12-20-19(21-13-15)23-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10H2,1-2H3,(H,24,26)(H,20,21,23)
• InChIKey: SJGFYDSKTKTLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.393721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6147366
• LogD (pH = 7.4): 3.6147985
• Log P: 3.6148036
• Molar Refractivity: 113.7595 cm^3
• Polarizability: 37.74436 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -4.56
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7