N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 344338
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1c2[nH]ccc2ccc1NCC1c2c(CCO1)cccc2
• Canonical SMILES: c1ccc2c(c1)C(OCC2)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O/c1-2-4-14-12(3-1)8-10-21-15(14)11-19-16-6-5-13-7-9-18-17(13)20-16/h1-7,9,15H,8,10-11H2,(H2,18,19,20)
• InChIKey: LVUZRDVPPKOKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4064484
• LogD (pH = 7.4): 3.0451405
• Log P: 3.0661862
• Molar Refractivity: 84.0834 cm^3
• Polarizability: 31.962559 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.0
• LOG S: -3.8
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3