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

• ChemBase ID: 638148
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c([C@H]([C@H](N3CCCC3)CO2)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)OC[C@H]([C@@H]3O)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C22H26N4O3/c27-10-7-23-20-12-17(15-5-6-24-22(15)25-20)14-3-4-16-19(11-14)29-13-18(21(16)28)26-8-1-2-9-26/h3-6,11-12,18,21,27-28H,1-2,7-10,13H2,(H2,23,24,25)/t18-,21-/m1/s1
• InChIKey: CLUWVJNBHMEEEK-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-7-{6-[(2-hydroxyethyl)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-[(2-hydroxyethyl)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-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-pyrrolidin-1-ylchroman-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523557
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7425677
• LogD (pH = 7.4): 0.5912638
• Log P: 1.6935866
• Molar Refractivity: 113.0866 cm^3
• Polarizability: 44.613853 Å^3
• Polar Surface Area: 93.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.76
• LOG S: -2.57
• Polar Surface Area: 93.64 Å^2
• Rotatable Bonds: 5