N'1-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 632869
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: C1(CC1)(C(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1)C(=O)N
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(CC1)C(=O)N)C1CCCC1
• InChI: InChI=1S/C19H24N4O4/c1-27-15-11(9-21-18(26)19(6-7-19)17(20)25)8-13-14(22-15)10-23(16(13)24)12-4-2-3-5-12/h8,12H,2-7,9-10H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: AZRDRGSXKPRZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34292674
• LogD (pH = 7.4): 0.34292853
• Log P: 0.34292868
• Molar Refractivity: 97.352 cm^3
• Polarizability: 37.19464 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.17
• LOG S: -2.23
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 6