N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 831880
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: n1c(c(C(=O)NCc2nc(sc2)Cc2ccccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c24-18(15-10-20-17(13-6-7-13)23-19(15)25)21-9-14-11-26-16(22-14)8-12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,21,24)(H,20,23,25)
• InChIKey: JXNMBFLCBHZCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.886936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7629428
• LogD (pH = 7.4): 3.763209
• Log P: 3.7633514
• Molar Refractivity: 99.4768 cm^3
• Polarizability: 37.297592 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.98
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6