N-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 468804
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: c12c([nH]nc2CCN(C(=O)c2cnc(nc2)Nc2ccccc2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-20-17(27)16-14-11-26(8-7-15(14)24-25-16)18(28)12-9-21-19(22-10-12)23-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,27)(H,24,25)(H,21,22,23)
• InChIKey: IRRFPCUMLPYMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(2-anilino-5-pyrimidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.653458
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.55881745
• LogD (pH = 7.4): 0.5361411
• Log P: 0.5591262
• Molar Refractivity: 104.9107 cm^3
• Polarizability: 38.03252 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.76
• LOG S: -1.76
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 4