N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methylpiperidin-2-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase ID: 673966
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC2N(C)CCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC1CCCCN1C
• InChI: InChI=1S/C19H27N5OS/c1-3-15-13-26-18(23-15)12-22-19(25)14-7-8-17(20-10-14)21-11-16-6-4-5-9-24(16)2/h7-8,10,13,16H,3-6,9,11-12H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: YJGCLYJHKBJWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methylpiperidin-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methylpiperidin-2-yl)methyl]amino}pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(1-methyl-2-piperidinyl)methyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84658116
• LogD (pH = 7.4): 0.8930263
• Log P: 2.1142416
• Molar Refractivity: 106.5812 cm^3
• Polarizability: 39.910755 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -4.66
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6