2-tert-butyl-4-hydroxy-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 686589
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(c(C(=O)NCCc2cc(OC)ccc2)cnc1C(C)(C)C)O
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,3)17-20-11-14(16(23)21-17)15(22)19-9-8-12-6-5-7-13(10-12)24-4/h5-7,10-11H,8-9H2,1-4H3,(H,19,22)(H,20,21,23)
• InChIKey: FLUCKOKEQBGOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1445055
• LogD (pH = 7.4): 4.144372
• Log P: 4.144509
• Molar Refractivity: 93.1494 cm^3
• Polarizability: 35.075893 Å^3
• Polar Surface Area: 84.34 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: 2.58
• LOG S: -3.81
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6