4-({N-ethyl-1-[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid

• ChemBase ID: 853667
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1ccc(C(=O)O)cc1)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C17H20N4O3/c1-3-18-17-19-9-14(10-20-17)15(22)21(4-2)11-12-5-7-13(8-6-12)16(23)24/h5-10H,3-4,11H2,1-2H3,(H,23,24)(H,18,19,20)
• InChIKey: UUYGBQXGWDNZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({N-ethyl-1-[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid
• IUPAC Traditional name: 4-({N-ethyl-1-[2-(ethylamino)pyrimidin-5-yl]formamido}methyl)benzoic acid
• Synonyms: 4-[(ethyl{[2-(ethylamino)-5-pyrimidinyl]carbonyl}amino)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0676394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1479287
• LogD (pH = 7.4): -1.5254968
• Log P: 1.5949639
• Molar Refractivity: 93.0999 cm^3
• Polarizability: 33.671318 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.41
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 7