N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 586061
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: n1c2[nH]ccc2ccc1NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H24N4/c1-15-4-2-3-5-18(15)17-9-12-24(14-17)13-11-21-19-7-6-16-8-10-22-20(16)23-19/h2-8,10,17H,9,11-14H2,1H3,(H2,21,22,23)
• InChIKey: VAHZKWTYBPXAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26002184
• LogD (pH = 7.4): 1.7835395
• Log P: 3.7256732
• Molar Refractivity: 100.6154 cm^3
• Polarizability: 38.28719 Å^3
• Polar Surface Area: 43.95 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: 3.69
• LOG S: -3.68
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5