N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 846781
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: C(=O)(c1c(nc(nc1)c1cc(ccc1)C)O)N(C1CC1)Cc1nccs1
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C19H18N4O2S/c1-12-3-2-4-13(9-12)17-21-10-15(18(24)22-17)19(25)23(14-5-6-14)11-16-20-7-8-26-16/h2-4,7-10,14H,5-6,11H2,1H3,(H,21,22,24)
• InChIKey: FDDJRYRXHIEQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.773734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0556254
• LogD (pH = 7.4): 4.0556455
• Log P: 4.055826
• Molar Refractivity: 110.7 cm^3
• Polarizability: 38.044518 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.91
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5