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

• ChemBase ID: 329290
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: N1(C(=O)CC(C1)CNc1nc2c(N(CC2)c2ccccc2)cn1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C20H23N5O/c26-19-10-14(13-25(19)16-6-7-16)11-21-20-22-12-18-17(23-20)8-9-24(18)15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,21,22,23)
• InChIKey: AXAHHPLEMMRQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.59489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5215201
• LogD (pH = 7.4): 1.5325304
• Log P: 1.5326726
• Molar Refractivity: 101.3828 cm^3
• Polarizability: 37.769836 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.46
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5