2-(3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)pyrrolidine

• ChemBase ID: 382256
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: c12c(ccn1C)c(c1cc(C3NCCC3)ccc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1cccc(c1)C1CCCN1
• InChI: InChI=1S/C18H19N3/c1-21-11-8-16-15(7-10-20-18(16)21)13-4-2-5-14(12-13)17-6-3-9-19-17/h2,4-5,7-8,10-12,17,19H,3,6,9H2,1H3
• InChIKey: DSZJXTJZFDEEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)pyrrolidine
• IUPAC Traditional name: 2-(3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)pyrrolidine
• Synonyms: 1-methyl-4-(3-pyrrolidin-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15009984
• LogD (pH = 7.4): 0.12294236
• Log P: 3.1166122
• Molar Refractivity: 85.4323 cm^3
• Polarizability: 34.985672 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.64
• LOG S: -3.32
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2