2-[3-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)propanamido]acetic acid

• ChemBase ID: 737861
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CCNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C14H16N4O4/c1-9-2-3-11-17-10(8-18(11)7-9)14(22)15-5-4-12(19)16-6-13(20)21/h2-3,7-8H,4-6H2,1H3,(H,15,22)(H,16,19)(H,20,21)
• InChIKey: YHPUJMQRPMMNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)propanamido]acetic acid
• IUPAC Traditional name: [3-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)propanamido]acetic acid
• Synonyms: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-beta-alanylglycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9173207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8156137
• LogD (pH = 7.4): -4.073482
• Log P: -1.7469202
• Molar Refractivity: 78.1682 cm^3
• Polarizability: 28.95164 Å^3
• Polar Surface Area: 112.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.46
• LOG S: -2.34
• Polar Surface Area: 112.8 Å^2
• Rotatable Bonds: 6