2-(6-aminopyridin-3-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetic acid

• ChemBase ID: 555814
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N(C(C(=O)O)c1cnc(N)cc1)(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(c1ccc(nc1)N)C(=O)O)C
• InChI: InChI=1S/C19H20N4O3/c1-23(18(19(24)25)12-6-8-16(20)22-10-12)11-13-5-7-15(26-2)17-14(13)4-3-9-21-17/h3-10,18H,11H2,1-2H3,(H2,20,22)(H,24,25)
• InChIKey: GOTBMNQCFZPZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)({[(8-methoxyquinolin-5-yl)methyl](methyl)amino})acetic acid
• Synonyms: (6-aminopyridin-3-yl)[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.5323832
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9831566
• LogD (pH = 7.4): -0.8604561
• Log P: -0.85967195
• Molar Refractivity: 98.2847 cm^3
• Polarizability: 38.69269 Å^3
• Polar Surface Area: 101.57 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: 1.97
• LOG S: -5.52
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6