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

• ChemBase ID: 736089
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(C2CN(CC2)C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(C1CCN(C1)C)C
• InChI: InChI=1S/C18H25N5OS/c1-4-14-12-25-17(21-14)10-20-18(24)13-5-6-16(19-9-13)23(3)15-7-8-22(2)11-15/h5-6,9,12,15H,4,7-8,10-11H2,1-3H3,(H,20,24)
• InChIKey: NNIHFMRBTUMWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1403133
• LogD (pH = 7.4): 0.60546035
• Log P: 1.7875758
• Molar Refractivity: 101.5704 cm^3
• Polarizability: 38.072598 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: 2.29
• LOG S: -4.29
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5