2-(ethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 834620
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C17H24N6OS/c1-3-18-17-22-12(2)14(25-17)15(24)21-10-13-6-4-9-23(11-13)16-19-7-5-8-20-16/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H,18,22)(H,21,24)
• InChIKey: UFVVXAPRMBQGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-4-methyl-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343204
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6569322
• LogD (pH = 7.4): 1.6593294
• Log P: 1.65936
• Molar Refractivity: 101.3119 cm^3
• Polarizability: 36.842125 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.36
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6