4-[3-(pyrrolidin-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 369289
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C2NCCC2)ccc1)N
• Canonical SMILES: Nc1cc(c2cccc(c2)C2CCCN2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18N4/c18-16-10-14(13-6-8-20-17(13)21-16)11-3-1-4-12(9-11)15-5-2-7-19-15/h1,3-4,6,8-10,15,19H,2,5,7H2,(H3,18,20,21)
• InChIKey: KZFKQMPIQUTYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyrrolidin-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[3-(pyrrolidin-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[3-(2-pyrrolidinyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061819
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.379148
• LogD (pH = 7.4): -0.3667653
• Log P: 2.6584678
• Molar Refractivity: 85.5495 cm^3
• Polarizability: 34.319454 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.62
• LOG S: -2.46
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2