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

• ChemBase ID: 839309
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(ncnc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cncnc1C)C1CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-12-16(9-21-11-23-12)18(26)22-8-13-7-15-17(24-19(13)28-2)10-25(20(15)27)14-5-3-4-6-14/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,22,26)
• InChIKey: RSKNLFVDOBOLRS-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)-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methylpyrimidine-5-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.022346
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6843777
• LogD (pH = 7.4): 0.68440115
• Log P: 0.6844024
• Molar Refractivity: 103.8387 cm^3
• Polarizability: 38.674076 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -2.75
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5