3-{2-[(2-ethylpyrimidin-5-yl)formamido]acetamido}propanoic acid

• ChemBase ID: 705061
• Molecular Formular: C12H16N4O4
• Molecular Mass: 280.27984
• Monoisotopic Mass: 280.11715501
• SMILES: c1(C(=O)NCC(=O)NCCC(=O)O)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(=O)NCCC(=O)O
• InChI: InChI=1S/C12H16N4O4/c1-2-9-14-5-8(6-15-9)12(20)16-7-10(17)13-4-3-11(18)19/h5-6H,2-4,7H2,1H3,(H,13,17)(H,16,20)(H,18,19)
• InChIKey: KKXIJILWDIEDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-ethylpyrimidin-5-yl)formamido]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(2-ethylpyrimidin-5-yl)formamido]acetamido}propanoic acid
• Synonyms: N-[(2-ethyl-5-pyrimidinyl)carbonyl]glycyl-beta-alanine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1046417
• LogD (pH = 7.4): -4.519874
• Log P: -1.097717
• Molar Refractivity: 69.5362 cm^3
• Polarizability: 26.08535 Å^3
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.4885342

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.34
• LOG S: -1.41
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 7