N-[(2S)-2-aminopropyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 792880
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NC[C@@H](N)C
• Canonical SMILES: C[C@@H](CNC(=O)c1ccc(n(c1=O)C)C(C)C)N
• InChI: InChI=1S/C13H21N3O2/c1-8(2)11-6-5-10(13(18)16(11)4)12(17)15-7-9(3)14/h5-6,8-9H,7,14H2,1-4H3,(H,15,17)/t9-/m0/s1
• InChIKey: UKYIKMITVSVLFR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-aminopropyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2S)-2-aminopropyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[(2S)-2-aminopropyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0234241
• LogD (pH = 7.4): -2.0065413
• Log P: -0.046326347
• Molar Refractivity: 72.9185 cm^3
• Polarizability: 27.408756 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.17
• LOG S: -2.2
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 4