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

• ChemBase ID: 473072
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: n1c2[nH]ccc2ccc1N(CCCn1nccc1)C
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)CCCn1cccn1
• InChI: InChI=1S/C14H17N5/c1-18(9-3-11-19-10-2-7-16-19)13-5-4-12-6-8-15-14(12)17-13/h2,4-8,10H,3,9,11H2,1H3,(H,15,17)
• InChIKey: UKEFMDHIINHGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.500717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6420857
• LogD (pH = 7.4): 2.1980333
• Log P: 2.2138395
• Molar Refractivity: 87.5401 cm^3
• Polarizability: 28.80017 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -3.48
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5