2-cyclopropyl-4-hydroxy-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 677415
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: n1c(c(C(=O)NCc2sc(nc2)c2cc(OC)ccc2)cnc1C1CC1)O
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H18N4O3S/c1-26-13-4-2-3-12(7-13)19-22-9-14(27-19)8-21-17(24)15-10-20-16(11-5-6-11)23-18(15)25/h2-4,7,9-11H,5-6,8H2,1H3,(H,21,24)(H,20,23,25)
• InChIKey: SZQAESZLSXJRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.887175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.618762
• LogD (pH = 7.4): 3.618836
• Log P: 3.6189756
• Molar Refractivity: 112.1853 cm^3
• Polarizability: 38.745895 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.06
• LOG S: -4.6
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6