2-({5-[1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-imidazol-2-yl]pyrimidin-2-yl}amino)acetic acid

• ChemBase ID: 623276
• Molecular Formular: C17H15N7O2
• Molecular Mass: 349.3467
• Monoisotopic Mass: 349.12872276
• SMILES: c1(n(c2cc3[nH]c(nc3cc2)C)ccn1)c1cnc(nc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncc(cn1)c1nccn1c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H15N7O2/c1-10-22-13-3-2-12(6-14(13)23-10)24-5-4-18-16(24)11-7-19-17(20-8-11)21-9-15(25)26/h2-8H,9H2,1H3,(H,22,23)(H,25,26)(H,19,20,21)
• InChIKey: VLCFNGRVOUULAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-imidazol-2-yl]pyrimidin-2-yl}amino)acetic acid
• IUPAC Traditional name: ({5-[1-(2-methyl-3H-1,3-benzodiazol-5-yl)imidazol-2-yl]pyrimidin-2-yl}amino)acetic acid
• Synonyms: ({5-[1-(2-methyl-1H-benzimidazol-6-yl)-1H-imidazol-2-yl]pyrimidin-2-yl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.408257
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0003663
• LogD (pH = 7.4): -1.3052355
• Log P: -0.88574654
• Molar Refractivity: 115.3479 cm^3
• Polarizability: 37.30002 Å^3
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.42
• LOG S: -2.56
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 5