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

• ChemBase ID: 598642
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1n(ccc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccn1C)C1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-23-9-5-8-17(23)18(25)21-11-13-10-15-16(22-19(13)27-2)12-24(20(15)26)14-6-3-4-7-14/h5,8-10,14H,3-4,6-7,11-12H2,1-2H3,(H,21,25)
• InChIKey: GJMGQHPHWVGOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7001019
• LogD (pH = 7.4): 1.7001038
• Log P: 1.7001039
• Molar Refractivity: 102.1159 cm^3
• Polarizability: 38.144684 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.77
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5