N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 497100
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: C(=O)(NCC(Cc1sccc1)CO)c1cc(ncc1)NC
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C15H19N3O2S/c1-16-14-8-12(4-5-17-14)15(20)18-9-11(10-19)7-13-3-2-6-21-13/h2-6,8,11,19H,7,9-10H2,1H3,(H,16,17)(H,18,20)
• InChIKey: VJCNNGFMNJEYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1401966
• LogD (pH = 7.4): 1.2361773
• Log P: 1.2375607
• Molar Refractivity: 85.6975 cm^3
• Polarizability: 31.501677 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.61
• LOG S: -2.8
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7