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

• ChemBase ID: 435670
• Molecular Formular: C22H31N3O2S
• Molecular Mass: 401.56544
• Monoisotopic Mass: 401.21369825
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C22H31N3O2S/c1-5-19-21(22(27)23(4)15-18-10-8-12-28-18)20(26)13-16(3)25(19)14-17-9-7-11-24(17)6-2/h8,10,12-13,17H,5-7,9,11,14-15H2,1-4H3
• InChIKey: AAHSFIHJQPQPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33218423
• LogD (pH = 7.4): 2.0623245
• Log P: 3.2894914
• Molar Refractivity: 118.2446 cm^3
• Polarizability: 44.129284 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -2.57
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5