2-[4-(dimethylamino)azepan-1-yl]pyridine-3-carboxamide

• ChemBase ID: 316629
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C14H22N4O/c1-17(2)11-5-4-9-18(10-7-11)14-12(13(15)19)6-3-8-16-14/h3,6,8,11H,4-5,7,9-10H2,1-2H3,(H2,15,19)
• InChIKey: VLSIDXHNLONAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)azepan-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(dimethylamino)azepan-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[4-(dimethylamino)-1-azepanyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7461624
• LogD (pH = 7.4): -1.6057961
• Log P: 0.8528839
• Molar Refractivity: 77.8173 cm^3
• Polarizability: 28.933651 Å^3
• Polar Surface Area: 62.46 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: 0.53
• LOG S: -1.57
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3