N-methyl-N-(1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 749251
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(N2CC(N(C(=O)C)C)CC2)nc2c(N(CC2)c2ccccc2)cn1
• Canonical SMILES: CC(=O)N(C1CCN(C1)c1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-14(25)22(2)16-8-10-23(13-16)19-20-12-18-17(21-19)9-11-24(18)15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3
• InChIKey: FQKSTZTXXJNJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7565732
• LogD (pH = 7.4): 1.7635304
• Log P: 1.7636198
• Molar Refractivity: 98.0685 cm^3
• Polarizability: 36.65539 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.24
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3