1-(2-methoxyethyl)-4-[({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]pyrrolidin-2-one

• ChemBase ID: 579676
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(c2c(nc(nc2)NCC2CN(C(=O)C2)CCOC)CC1)c1ccccc1
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-27-10-9-24-14-15(11-19(24)26)12-21-20-22-13-18-17(23-20)7-8-25(18)16-5-3-2-4-6-16/h2-6,13,15H,7-12,14H2,1H3,(H,21,22,23)
• InChIKey: MMHNZRUPZYALER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-[({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-[({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]pyrrolidin-2-one
• Synonyms: 1-(2-methoxyethyl)-4-{[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.594902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.00898
• LogD (pH = 7.4): 1.0199903
• Log P: 1.0201327
• Molar Refractivity: 105.2151 cm^3
• Polarizability: 39.198692 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.53
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7