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

• ChemBase ID: 718614
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C19H27N5OS/c1-4-15-13-26-18(22-15)11-21-19(25)14-6-7-17(20-10-14)24-9-8-23(3)16(5-2)12-24/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: LPNSRIYGIUQGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 6-(3-ethyl-4-methyl-1-piperazinyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1461046
• LogD (pH = 7.4): 1.9138659
• Log P: 2.6069465
• Molar Refractivity: 105.9776 cm^3
• Polarizability: 39.910076 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -4.71
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4