2-(4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 550603
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: N1(c2c(nc(N3CCN(CC(=O)NC(C)C)CC3)nc2)CC1)c1ccccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)c1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C21H28N6O/c1-16(2)23-20(28)15-25-10-12-26(13-11-25)21-22-14-19-18(24-21)8-9-27(19)17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3,(H,23,28)
• InChIKey: MFDSTQXXYHHXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-(4-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazin-1-yl)acetamide
• Synonyms: N-isopropyl-2-[4-(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4450687
• LogD (pH = 7.4): 2.0670784
• Log P: 2.0850985
• Molar Refractivity: 111.2326 cm^3
• Polarizability: 41.86433 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.41
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5