2-cyclopropyl-4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]pyrimidine-5-carboxamide

• ChemBase ID: 677804
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c(c(C(=O)NC(CCc2ccc(cc2)OC)C)cnc1C1CC1)O
• Canonical SMILES: COc1ccc(cc1)CCC(NC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C19H23N3O3/c1-12(3-4-13-5-9-15(25-2)10-6-13)21-18(23)16-11-20-17(14-7-8-14)22-19(16)24/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,21,23)(H,20,22,24)
• InChIKey: VFPBELHUGDUMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-[3-(4-methoxyphenyl)-1-methylpropyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.899096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9148903
• LogD (pH = 7.4): 3.9147604
• Log P: 3.9148939
• Molar Refractivity: 95.866 cm^3
• Polarizability: 36.191204 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -3.97
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7