2-methoxy-6-[2-(pyridin-2-yl)ethyl]-3-{[(thiolan-3-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 550562
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCSC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CSCC1)CCc1ccccn1
• InChI: InChI=1S/C20H24N4O2S/c1-26-19-14(11-22-16-6-9-27-13-16)10-17-18(23-19)12-24(20(17)25)8-5-15-4-2-3-7-21-15/h2-4,7,10,16,22H,5-6,8-9,11-13H2,1H3
• InChIKey: VREPINFDWQUJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-[2-(pyridin-2-yl)ethyl]-3-{[(thiolan-3-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 2-methoxy-6-[2-(pyridin-2-yl)ethyl]-3-[(thiolan-3-ylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 2-methoxy-6-(2-pyridin-2-ylethyl)-3-[(tetrahydro-3-thienylamino)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1332111
• LogD (pH = 7.4): 0.6431119
• Log P: 1.3434784
• Molar Refractivity: 107.2046 cm^3
• Polarizability: 41.338505 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -1.53
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7