2-{[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase ID: 772113
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(C(N(Cc2ccncc2)CCCn2cncc2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccncc1)CCCn1cncc1)C(=O)O)C
• InChI: InChI=1S/C22H26N4O3/c1-17-4-5-20(29-2)19(14-17)21(22(27)28)26(15-18-6-8-23-9-7-18)12-3-11-25-13-10-24-16-25/h4-10,13-14,16,21H,3,11-12,15H2,1-2H3,(H,27,28)
• InChIKey: QAYBKHOVCGRREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC Traditional name: {[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}(2-methoxy-5-methylphenyl)acetic acid
• Synonyms: [[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino](2-methoxy-5-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1510277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7619834
• LogD (pH = 7.4): -0.05152363
• Log P: -0.055615015
• Molar Refractivity: 111.1966 cm^3
• Polarizability: 42.713245 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.98
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 10