N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 525627
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-13-9-14(2)25(24-13)15(3)10-20-18(26)16-11-21-19(22-12-16)23-17-7-5-4-6-8-17/h4-9,11-12,15H,10H2,1-3H3,(H,20,26)(H,21,22,23)
• InChIKey: DILULNNOCDCMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2170568
• LogD (pH = 7.4): 2.2198138
• Log P: 2.219851
• Molar Refractivity: 112.282 cm^3
• Polarizability: 37.56045 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.54
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6