methyl 3-(cyclobutylmethoxy)-5-{[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}benzoate

• ChemBase ID: 697975
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCc1cc(ncn1)O
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C19H21N3O5/c1-26-19(25)14-5-13(6-16(7-14)27-10-12-3-2-4-12)18(24)20-9-15-8-17(23)22-11-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: VNAIEGVTLXEDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-{[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-{[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-({[(6-hydroxy-4-pyrimidinyl)methyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.291839
• LogD (pH = 7.4): 2.2918181
• Log P: 2.2918406
• Molar Refractivity: 98.1137 cm^3
• Polarizability: 37.05872 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.93
• LOG S: -2.7
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 8