methyl 3-[(pyrimidin-4-ylmethyl)carbamoyl]benzoate

• ChemBase ID: 740825
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: C(=O)(c1cc(C(=O)OC)ccc1)NCc1ncncc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C14H13N3O3/c1-20-14(19)11-4-2-3-10(7-11)13(18)16-8-12-5-6-15-9-17-12/h2-7,9H,8H2,1H3,(H,16,18)
• InChIKey: FRHXTUDXMHEWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(pyrimidin-4-ylmethyl)carbamoyl]benzoate
• IUPAC Traditional name: methyl 3-[(pyrimidin-4-ylmethyl)carbamoyl]benzoate
• Synonyms: methyl 3-{[(4-pyrimidinylmethyl)amino]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9334507
• LogD (pH = 7.4): 0.9334734
• Log P: 0.93347377
• Molar Refractivity: 72.8131 cm^3
• Polarizability: 27.258255 Å^3
• Polar Surface Area: 81.18 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: 0.71
• LOG S: -3.25
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 4