6-cyclopentyl-2-methoxy-3-[({thieno[2,3-d]pyrimidin-4-yl}amino)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 715702
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c2c(ncn1)scc2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncnc2c1ccs2)C1CCCC1
• InChI: InChI=1S/C20H21N5O2S/c1-27-18-12(9-21-17-14-6-7-28-19(14)23-11-22-17)8-15-16(24-18)10-25(20(15)26)13-4-2-3-5-13/h6-8,11,13H,2-5,9-10H2,1H3,(H,21,22,23)
• InChIKey: TVKZIZSFHZICPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-2-methoxy-3-[({thieno[2,3-d]pyrimidin-4-yl}amino)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-cyclopentyl-2-methoxy-3-({thieno[2,3-d]pyrimidin-4-ylamino}methyl)-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-cyclopentyl-2-methoxy-3-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9975195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7755017
• LogD (pH = 7.4): 2.78926
• Log P: 2.7894385
• Molar Refractivity: 109.0721 cm^3
• Polarizability: 40.698532 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.65
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5