2-amino-4-phenyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 377475
• Molecular Formular: C19H16N6OS
• Molecular Mass: 376.43494
• Monoisotopic Mass: 376.11063016
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C19H16N6OS/c20-19-22-11-14(16(24-19)12-5-2-1-3-6-12)18(26)21-9-13-10-23-25-17(13)15-7-4-8-27-15/h1-8,10-11H,9H2,(H,21,26)(H,23,25)(H2,20,22,24)
• InChIKey: YAEKYGXHASNIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-4-phenyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-amino-4-phenyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773269
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.844589
• LogD (pH = 7.4): 2.8458521
• Log P: 2.8458683
• Molar Refractivity: 106.0621 cm^3
• Polarizability: 41.324966 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -4.07
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5