6-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 329152
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C14H16N4O/c1-10-7-16-6-5-12(10)9-18(2)14(19)11-3-4-13(15)17-8-11/h3-8H,9H2,1-2H3,(H2,15,17)
• InChIKey: CPULVJSDDOWINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37897757
• LogD (pH = 7.4): 0.8310226
• Log P: 0.83931947
• Molar Refractivity: 75.2837 cm^3
• Polarizability: 27.543507 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -0.14
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3