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

• ChemBase ID: 679319
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(C(C)C)cncn1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncncc1C(C)C)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-13(2)17-10-22-12-24-19(17)23-9-14-8-16-18(25-20(14)28-3)11-26(21(16)27)15-6-4-5-7-15/h8,10,12-13,15H,4-7,9,11H2,1-3H3,(H,22,23,24)
• InChIKey: GNWOLFZZZGCXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997608
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6410847
• LogD (pH = 7.4): 2.7886813
• Log P: 2.7909608
• Molar Refractivity: 109.9702 cm^3
• Polarizability: 40.611973 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.47
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6