2-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 756844
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: S(=O)(=O)(c1c(c2nc(nc3c2CCC3)N)cccc1)NC(C)(C)C
• Canonical SMILES: Nc1nc2CCCc2c(n1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-17(2,3)21-24(22,23)14-10-5-4-7-12(14)15-11-8-6-9-13(11)19-16(18)20-15/h4-5,7,10,21H,6,8-9H2,1-3H3,(H2,18,19,20)
• InChIKey: VUVJKXGTGLHFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-tert-butylbenzenesulfonamide
• Synonyms: 2-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(tert-butyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.724317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.691851
• LogD (pH = 7.4): 2.6960437
• Log P: 2.6979392
• Molar Refractivity: 95.4505 cm^3
• Polarizability: 37.90941 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.11
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3