2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 481809
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCC1)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCC1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c26-20(17-9-8-16(23-21(17)27)13-25-10-4-5-11-25)22-12-19-24-18(14-28-19)15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2,(H,22,26)(H,23,27)
• InChIKey: MWKALCVKNDYPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-(1-pyrrolidinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7752605
• LogD (pH = 7.4): 0.9950531
• Log P: 1.7800533
• Molar Refractivity: 111.3813 cm^3
• Polarizability: 43.150127 Å^3
• Polar Surface Area: 74.33 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: 1.6
• LOG S: -4.68
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6