(3R,4R)-7-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 733552
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c([C@H]([C@H](N3CCCC3)CO2)O)cc1)N
• Canonical SMILES: Nc1cc(c2ccc3c(c2)OC[C@H]([C@@H]3O)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H22N4O2/c21-18-10-15(13-5-6-22-20(13)23-18)12-3-4-14-17(9-12)26-11-16(19(14)25)24-7-1-2-8-24/h3-6,9-10,16,19,25H,1-2,7-8,11H2,(H3,21,22,23)/t16-,19-/m1/s1
• InChIKey: AKTVJNPZKYESTH-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-7-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: (3R,4R)-7-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol
• Synonyms: (3R*,4R*)-7-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-(1-pyrrolidinyl)-4-chromanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5019016
• LogD (pH = 7.4): 0.96931297
• Log P: 2.0819845
• Molar Refractivity: 101.3009 cm^3
• Polarizability: 40.32548 Å^3
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.39
• LOG S: -2.79
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 2