5-methoxy-N-methyl-4-oxo-N-[1-(pyridin-2-yl)propyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 372163
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)CC)C)cc(=O)c(c[nH]1)OC
• Canonical SMILES: CCC(N(C(=O)c1[nH]cc(c(=O)c1)OC)C)c1ccccn1
• InChI: InChI=1S/C16H19N3O3/c1-4-13(11-7-5-6-8-17-11)19(2)16(21)12-9-14(20)15(22-3)10-18-12/h5-10,13H,4H2,1-3H3,(H,18,20)
• InChIKey: JIKWKDSKSLDMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-methyl-4-oxo-N-[1-(pyridin-2-yl)propyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-methyl-4-oxo-N-[1-(pyridin-2-yl)propyl]-1H-pyridine-2-carboxamide
• Synonyms: 5-methoxy-N-methyl-4-oxo-N-(1-pyridin-2-ylpropyl)-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0729917
• LogD (pH = 7.4): 1.0812032
• Log P: 1.0873499
• Molar Refractivity: 84.2073 cm^3
• Polarizability: 31.596615 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.86
• LOG S: -0.67
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5