(3S)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 825524
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C21H18N4O3/c1-12-6-7-19-23-17(10-24(19)9-12)20(26)25-11-16-14(8-18(25)21(27)28)13-4-2-3-5-15(13)22-16/h2-7,9-10,18,22H,8,11H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: MBQHRGAYRVIQQU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: (3S)-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2448776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57672393
• LogD (pH = 7.4): -0.8913946
• Log P: 1.6273763
• Molar Refractivity: 104.1935 cm^3
• Polarizability: 39.828876 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -4.5
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 2