3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 415470
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: n1c(scc1CCC(=O)NCc1c(N2CCN(CC2)C)nccc1)N
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H24N6OS/c1-22-7-9-23(10-8-22)16-13(3-2-6-19-16)11-20-15(24)5-4-14-12-25-17(18)21-14/h2-3,6,12H,4-5,7-11H2,1H3,(H2,18,21)(H,20,24)
• InChIKey: FSVRWBVIEWHGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184846
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.139852
• LogD (pH = 7.4): 0.60676104
• Log P: 0.91675067
• Molar Refractivity: 100.8917 cm^3
• Polarizability: 37.66859 Å^3
• Polar Surface Area: 87.38 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: -0.31
• LOG S: -2.87
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6