4-chloro-N-[3-(oxolan-3-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 434071
• Molecular Formular: C14H18ClN3O
• Molecular Mass: 279.76522
• Monoisotopic Mass: 279.11383989
• SMILES: c12c(c(cc(n1)NCCCC1COCC1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCCCC2COCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C14H18ClN3O/c15-12-8-13(18-14-11(12)3-6-17-14)16-5-1-2-10-4-7-19-9-10/h3,6,8,10H,1-2,4-5,7,9H2,(H2,16,17,18)
• InChIKey: JRZRBIQWNOPDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6786056
• LogD (pH = 7.4): 2.75831
• Log P: 2.7594333
• Molar Refractivity: 78.1468 cm^3
• Polarizability: 29.846457 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.06
• LOG S: -3.85
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5