2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase ID: 859032
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(Cc2nc(c[nH]2)C)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-11-20-16(21-13)12-23(2)17(18(25)26)14-5-7-15(8-6-14)22-19(27)24-9-3-4-10-24/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,20,21)(H,22,27)(H,25,26)
• InChIKey: VHTMSWGPHBRGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: {methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• Synonyms: {methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6429143
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.71552813
• LogD (pH = 7.4): -1.729359
• Log P: -0.72331804
• Molar Refractivity: 102.7906 cm^3
• Polarizability: 38.73747 Å^3
• Polar Surface Area: 101.56 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: 1.67
• LOG S: -5.4
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 6