2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 347577
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)NC1CC1
• InChI: InChI=1S/C22H27N3O2/c1-15-11-20(26)21(22(27)24-18-8-9-18)19(12-16-5-2-3-6-16)25(15)14-17-7-4-10-23-13-17/h4,7,10-11,13,16,18H,2-3,5-6,8-9,12,14H2,1H3,(H,24,27)
• InChIKey: QEGHALRPGDLVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.112177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.708902
• LogD (pH = 7.4): 2.7167077
• Log P: 2.7168083
• Molar Refractivity: 108.0828 cm^3
• Polarizability: 40.479744 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -4.25