1-(butan-2-yl)-N5-ethyl-N3-methyl-4-oxo-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 697436
• Molecular Formular: C22H26N4O3S2
• Molecular Mass: 458.59684
• Monoisotopic Mass: 458.14463271
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1csc(n1)c1cccs1)C)C(CC)C
• InChI: InChI=1S/C22H26N4O3S2/c1-5-14(3)26-11-16(20(28)23-6-2)19(27)17(12-26)22(29)25(4)10-15-13-31-21(24-15)18-8-7-9-30-18/h7-9,11-14H,5-6,10H2,1-4H3,(H,23,28)
• InChIKey: YOGOUCIZJFDQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N5-ethyl-N3-methyl-4-oxo-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-ethyl-N3-methyl-4-oxo-1-(sec-butyl)-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: 1-sec-butyl-N'-ethyl-N-methyl-4-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8077717
• LogD (pH = 7.4): 2.807798
• Log P: 2.8077981
• Molar Refractivity: 133.1245 cm^3
• Polarizability: 47.129875 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -5.45
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6