2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 770947
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NCCc1ncccc1
• Canonical SMILES: COCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C25H29N3O3/c1-19-17-23(29)24(25(30)27-15-13-21-12-6-7-14-26-21)22(18-31-2)28(19)16-8-11-20-9-4-3-5-10-20/h3-7,9-10,12,14,17H,8,11,13,15-16,18H2,1-2H3,(H,27,30)
• InChIKey: HICIZEQUERTDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9001296
• LogD (pH = 7.4): 2.9435415
• Log P: 2.9441264
• Molar Refractivity: 124.2389 cm^3
• Polarizability: 46.626488 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -5.86
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9