N-methyl-4-(quinolin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 322355
• Molecular Formular: C17H14N4
• Molecular Mass: 274.31986
• Monoisotopic Mass: 274.12184647
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2c(cc1)cccc2)NC
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H14N4/c1-18-16-10-13(12-8-9-19-17(12)21-16)15-7-6-11-4-2-3-5-14(11)20-15/h2-10H,1H3,(H2,18,19,21)
• InChIKey: WTXNUAYDWVVQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(quinolin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-methyl-4-(quinolin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-methyl-4-quinolin-2-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.286053
• LogD (pH = 7.4): 3.476657
• Log P: 3.4797635
• Molar Refractivity: 84.133 cm^3
• Polarizability: 34.702675 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.13
• LOG S: -4.98
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2