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

• ChemBase ID: 344608
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H29N3O3/c1-16-13-20(26)21(22(27)24-15-18-7-9-23-10-8-18)19(25(16)11-12-28-2)14-17-5-3-4-6-17/h7-10,13,17H,3-6,11-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: IBXDLMPRYWBVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.094584
• LogD (pH = 7.4): 2.2026472
• Log P: 2.2042682
• Molar Refractivity: 111.9151 cm^3
• Polarizability: 41.903282 Å^3
• Polar Surface Area: 71.53 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: 1.38
• LOG S: -3.77
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7