2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 708823
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)NCc2ncccc2)c(NC(=O)[C@H](Cc2nc[nH]c2)N)cccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H20N6O2/c20-16(9-14-10-21-12-24-14)19(27)25-17-7-2-1-6-15(17)18(26)23-11-13-5-3-4-8-22-13/h1-8,10,12,16H,9,11,20H2,(H,21,24)(H,23,26)(H,25,27)/t16-/m0/s1
• InChIKey: JVIPUJYYHXMYNQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003318
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.9641854
• LogD (pH = 7.4): 0.16043608
• Log P: 0.7358593
• Molar Refractivity: 101.6792 cm^3
• Polarizability: 38.360973 Å^3
• Polar Surface Area: 125.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.64
• LOG S: -1.32
• Polar Surface Area: 125.79 Å^2
• Rotatable Bonds: 7