(2S)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 553325
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H18N6O/c14-10(5-9-6-15-8-17-9)13(20)18-12-7-16-11-3-1-2-4-19(11)12/h6-8,10H,1-5,14H2,(H,15,17)(H,18,20)/t10-/m0/s1
• InChIKey: FTOUBPXBWPOMCR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-imidazol-4-yl)propanamide
• Synonyms: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.89969
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9413393
• LogD (pH = 7.4): -1.1913934
• Log P: -0.58759624
• Molar Refractivity: 74.8124 cm^3
• Polarizability: 28.307482 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.49
• LOG S: -1.24
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4