1-cyclopentyl-4-({[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 667114
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12c(nc(nc1N(CC1CN(C(=O)C1)C1CCCC1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CC2CC(=O)N(C2)C2CCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H28N6O2/c1-23(10-13-8-17(26)25(11-13)14-6-4-5-7-14)18-15-9-20-24(2)19(15)22-16(21-18)12-27-3/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: VOMGEINFVLRKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-({[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-({[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-{[[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.427865
• LogD (pH = 7.4): 1.4286884
• Log P: 1.4286989
• Molar Refractivity: 115.3339 cm^3
• Polarizability: 39.491756 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.36
• LOG S: -2.22
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6