N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 533029
• Molecular Formular: C27H30N4O3S
• Molecular Mass: 490.6171
• Monoisotopic Mass: 490.20386184
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1nc(cs1)c1ccccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H30N4O3S/c32-25-21(26(33)28-14-24-30-23(17-35-24)18-8-4-3-5-9-18)15-31(20-12-13-20)16-22(25)27(34)29-19-10-6-1-2-7-11-19/h3-5,8-9,15-17,19-20H,1-2,6-7,10-14H2,(H,28,33)(H,29,34)
• InChIKey: HXMNXAMXFJEZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-4-oxo-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8636456
• LogD (pH = 7.4): 3.8636634
• Log P: 3.8636644
• Molar Refractivity: 135.2361 cm^3
• Polarizability: 53.15491 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -8.36
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7