N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 347250
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1c2[nH]ccc2ccc1N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CO[C@@H]1CCC[C@H]1Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H21N3O/c1-2-5-14(6-3-1)13-23-17-8-4-7-16(17)21-18-10-9-15-11-12-20-19(15)22-18/h1-3,5-6,9-12,16-17H,4,7-8,13H2,(H2,20,21,22)/t16-,17-/m1/s1
• InChIKey: KINKMWMGHNNMHT-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2983384
• LogD (pH = 7.4): 3.9167917
• Log P: 3.936431
• Molar Refractivity: 92.586 cm^3
• Polarizability: 35.735336 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: 3.8
• LOG S: -4.69
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5