2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 761983
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)NC(c1ccncn1)C
• InChI: InChI=1S/C22H25N5O3/c1-14(18-9-10-23-13-25-18)26-20(28)17-11-24-19(27-21(17)29)12-30-16-7-5-15(6-8-16)22(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,26,28)(H,24,27,29)
• InChIKey: NDRGVWLAEIBDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-[(4-tert-butylphenoxy)methyl]-4-hydroxy-N-(1-pyrimidin-4-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.563886
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.0379004
• LogD (pH = 7.4): 4.0376377
• Log P: 4.0379267
• Molar Refractivity: 113.4928 cm^3
• Polarizability: 42.881123 Å^3
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.61
• LOG S: -4.4
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 7