methyl 4-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}benzoate

• ChemBase ID: 549627
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H23N5O3/c1-3-20-19-21-12-15(13-22-19)17(25)24-10-8-23(9-11-24)16-6-4-14(5-7-16)18(26)27-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: FIZSSUKFDNHXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-(4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-piperazinyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5976971
• LogD (pH = 7.4): 1.5978153
• Log P: 1.5978167
• Molar Refractivity: 105.0564 cm^3
• Polarizability: 38.02524 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.28
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6