3-(2-amino-1,3-thiazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 620336
• Molecular Formular: C19H19FN4OS
• Molecular Mass: 370.4437632
• Monoisotopic Mass: 370.12636047
• SMILES: n1c(scc1CCC(=O)N(Cc1ncccc1)Cc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1csc(n1)N)Cc1ccccn1
• InChI: InChI=1S/C19H19FN4OS/c20-15-6-4-14(5-7-15)11-24(12-16-3-1-2-10-22-16)18(25)9-8-17-13-26-19(21)23-17/h1-7,10,13H,8-9,11-12H2,(H2,21,23)
• InChIKey: IKMWEWQUXVVDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(4-fluorobenzyl)-N-(pyridin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4606612
• LogD (pH = 7.4): 2.5383964
• Log P: 2.5394528
• Molar Refractivity: 99.303 cm^3
• Polarizability: 37.619617 Å^3
• Polar Surface Area: 72.11 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: 1.7
• LOG S: -2.05
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7