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

• ChemBase ID: 678409
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: n1c2[nH]ccc2ccc1NCCCn1cncc1
• Canonical SMILES: C(Nc1ccc2c(n1)[nH]cc2)CCn1cncc1
• InChI: InChI=1S/C13H15N5/c1(8-18-9-7-14-10-18)5-15-12-3-2-11-4-6-16-13(11)17-12/h2-4,6-7,9-10H,1,5,8H2,(H2,15,16,17)
• InChIKey: HMRCGOYTZXZRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.042938884
• LogD (pH = 7.4): 1.1648028
• Log P: 1.2559197
• Molar Refractivity: 72.2534 cm^3
• Polarizability: 26.963024 Å^3
• Polar Surface Area: 58.53 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: 1.24
• LOG S: -2.02
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5