N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase ID: 712942
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2n[nH]c(c2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-13-10-25-16(21-13)9-20-17(24)12-4-5-15(18-7-12)19-8-14-6-11(2)22-23-14/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)(H,20,24)(H,22,23)
• InChIKey: LAOYKDVMLJWXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095029
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3792216
• LogD (pH = 7.4): 1.4934685
• Log P: 1.4951541
• Molar Refractivity: 99.6774 cm^3
• Polarizability: 36.258076 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.89
• LOG S: -4.26
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7