2-[methyl(pyridin-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase ID: 747937
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N(Cc2cnccc2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCOCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O4/c1-23(14-15-3-2-8-21-13-15)18(19(25)26)16-4-6-17(7-5-16)22-20(27)24-9-11-28-12-10-24/h2-8,13,18H,9-12,14H2,1H3,(H,22,27)(H,25,26)
• InChIKey: BTZOBWYQQPCUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: [methyl(pyridin-3-ylmethyl)amino][4-(morpholine-4-carbonylamino)phenyl]acetic acid
• Synonyms: [methyl(pyridin-3-ylmethyl)amino]{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.89351046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4875696
• LogD (pH = 7.4): -1.5096132
• Log P: -1.485869
• Molar Refractivity: 105.2939 cm^3
• Polarizability: 39.949482 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.6
• LOG S: -3.29
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 6