3-[(4-fluorophenyl)formamido]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide

• ChemBase ID: 438358
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCCc1nc(C)c2c(n1)CCC2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c1-13-16-3-2-4-17(16)25-18(24-13)9-11-22-19(26)10-12-23-20(27)14-5-7-15(21)8-6-14/h5-8H,2-4,9-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: JKGMFMVJNCBGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide
• Synonyms: 4-fluoro-N-(3-{[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.82805
• LogD (pH = 7.4): 1.8283848
• Log P: 1.828389
• Molar Refractivity: 100.2883 cm^3
• Polarizability: 37.490166 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.41
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7