3-(2-amino-1,3-thiazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

• ChemBase ID: 438603
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: c1(n(ccn1)C)CN(C(=O)CCc1nc(sc1)N)CCC
• Canonical SMILES: CCCN(C(=O)CCc1csc(n1)N)Cc1nccn1C
• InChI: InChI=1S/C14H21N5OS/c1-3-7-19(9-12-16-6-8-18(12)2)13(20)5-4-11-10-21-14(15)17-11/h6,8,10H,3-5,7,9H2,1-2H3,(H2,15,17)
• InChIKey: BMWSAUMTNUVQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25633898
• LogD (pH = 7.4): 0.8476811
• Log P: 0.866181
• Molar Refractivity: 83.6042 cm^3
• Polarizability: 31.538977 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -1.86
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 7