N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 729495
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1cscc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1cscc1
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)22-9-14(17(24)20-8-13-6-7-26-11-13)16(23)15(10-22)18(25)21-19(3,4)5/h6-7,9-12H,8H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: DGWDBVJLQIIONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-1-isopropyl-4-oxo-N5-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-1-isopropyl-4-oxo-N'-(3-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.99701
• LogD (pH = 7.4): 1.9970104
• Log P: 1.9970104
• Molar Refractivity: 103.1889 cm^3
• Polarizability: 39.043324 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.01
• LOG S: -5.95
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5