1-{1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopentyl}pyrrolidine

• ChemBase ID: 485230
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)11-18-21-12-16-13-23(14-17(16)22-18)19(25)20(7-3-4-8-20)24-9-5-6-10-24/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: PIJWBQFHQLBQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopentyl}pyrrolidine
• IUPAC Traditional name: 1-{1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopentyl}pyrrolidine
• Synonyms: 2-isobutyl-6-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.42
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.3967475
• LogD (pH = 7.4): 1.3504469
• Log P: 2.668477
• Molar Refractivity: 99.3925 cm^3
• Polarizability: 38.467525 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4