N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 854214
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(CC2OCCCC2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(CC1CCCCO1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-15-13-26-18(22-15)11-21-19(24)14-7-8-17(20-10-14)23(2)12-16-6-4-5-9-25-16/h7-8,10,13,16H,3-6,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: HLHWUISAOQKTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5929897
• LogD (pH = 7.4): 2.6826067
• Log P: 2.6838872
• Molar Refractivity: 103.8404 cm^3
• Polarizability: 39.094246 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -5.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6