3-[2-({[2-(2-amino-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase ID: 793625
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1c(scc1CCNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)N
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCc1csc(n1)N
• InChI: InChI=1S/C17H23N5O2S/c1-22(2)15(23)8-7-12-5-3-4-6-14(12)21-17(24)19-10-9-13-11-25-16(18)20-13/h3-6,11H,7-10H2,1-2H3,(H2,18,20)(H2,19,21,24)
• InChIKey: IHJXIIBJADYIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[2-(2-amino-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[2-({[2-(2-amino-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• Synonyms: 3-{2-[({[2-(2-amino-1,3-thiazol-4-yl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288941
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3218418
• LogD (pH = 7.4): 1.3800883
• Log P: 1.3808877
• Molar Refractivity: 100.1905 cm^3
• Polarizability: 37.13733 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.72
• LOG S: -2.45
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7