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

• ChemBase ID: 626774
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ncc1)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ccnc(n1)N)C1CCCC1
• InChI: InChI=1S/C18H22N6O2/c1-26-16-11(9-21-15-6-7-20-18(19)23-15)8-13-14(22-16)10-24(17(13)25)12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H3,19,20,21,23)
• InChIKey: SOUIMIGENQPFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.057255317
• LogD (pH = 7.4): 1.1128364
• Log P: 1.3958117
• Molar Refractivity: 100.4258 cm^3
• Polarizability: 36.332222 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -3.23
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5