{5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 770439
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2nc([nH]c2cc1)CO)NC1CCCC1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H21N5O/c26-11-19-23-16-6-5-12(9-17(16)24-19)15-10-18(22-13-3-1-2-4-13)25-20-14(15)7-8-21-20/h5-10,13,26H,1-4,11H2,(H,23,24)(H2,21,22,25)
• InChIKey: RCWYXGJLXPIZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: {5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.088768
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.252165
• LogD (pH = 7.4): 2.8657334
• Log P: 2.8830352
• Molar Refractivity: 102.0503 cm^3
• Polarizability: 41.377113 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 3.15
• LOG S: -5.53
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4