N-[(4-chlorophenyl)(phenyl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 364068
• Molecular Formular: C26H25ClN4O2S
• Molecular Mass: 493.0203
• Monoisotopic Mass: 492.13867474
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1nc(sc1)C)C)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1ccc([nH]c1=O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C26H25ClN4O2S/c1-17-28-22(16-34-17)15-31(2)14-21-12-13-23(25(32)29-21)26(33)30-24(18-6-4-3-5-7-18)19-8-10-20(27)11-9-19/h3-13,16,24H,14-15H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: AWNQDQBXHNGFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.161987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1357837
• LogD (pH = 7.4): 3.5748024
• Log P: 3.5853083
• Molar Refractivity: 137.3678 cm^3
• Polarizability: 52.05597 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -6.53
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8