N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 553533
• Molecular Formular: C25H31N3O2S
• Molecular Mass: 437.59754
• Monoisotopic Mass: 437.21369825
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H31N3O2S/c1-4-21-24(25(30)26-15-20-14-18-9-6-7-11-23(18)31-20)22(29)13-17(3)28(21)16-19-10-8-12-27(19)5-2/h6-7,9,11,13-14,19H,4-5,8,10,12,15-16H2,1-3H3,(H,26,30)
• InChIKey: DJCXLBFQZLABSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2040913
• LogD (pH = 7.4): 2.9342313
• Log P: 4.1613984
• Molar Refractivity: 129.5822 cm^3
• Polarizability: 49.80993 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -5.21
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5