4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-(4-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 384659
• Molecular Formular: C17H17FN4O
• Molecular Mass: 312.3414832
• Monoisotopic Mass: 312.1386394
• SMILES: N1(C(=O)CC(C1)Nc1cc(C2CC2)ncn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CC(CC1=O)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H17FN4O/c18-12-3-5-14(6-4-12)22-9-13(7-17(22)23)21-16-8-15(11-1-2-11)19-10-20-16/h3-6,8,10-11,13H,1-2,7,9H2,(H,19,20,21)
• InChIKey: BDNKDNMFWKOLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-(4-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-(4-fluorophenyl)pyrrolidin-2-one
• Synonyms: 4-[(6-cyclopropylpyrimidin-4-yl)amino]-1-(4-fluorophenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.262579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7130224
• LogD (pH = 7.4): 2.065358
• Log P: 2.0724456
• Molar Refractivity: 85.3151 cm^3
• Polarizability: 31.510002 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -2.77
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4