N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 658488
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: C(=O)(NCC(CN1CCCCCC1)O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC(CN1CCCCCC1)O
• InChI: InChI=1S/C16H26N4O2/c1-17-15-10-13(6-7-18-15)16(22)19-11-14(21)12-20-8-4-2-3-5-9-20/h6-7,10,14,21H,2-5,8-9,11-12H2,1H3,(H,17,18)(H,19,22)
• InChIKey: YURVEOODIXKKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091869
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7970517
• LogD (pH = 7.4): -1.2153827
• Log P: 0.5803698
• Molar Refractivity: 89.1081 cm^3
• Polarizability: 33.242672 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -3.56
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6