4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(4-chlorophenyl)pyrrolidin-2-one

• ChemBase ID: 322170
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: N1(C(=O)CC(Nc2nc(ncc2C)N)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(CC1=O)Nc1nc(N)ncc1C
• InChI: InChI=1S/C15H16ClN5O/c1-9-7-18-15(17)20-14(9)19-11-6-13(22)21(8-11)12-4-2-10(16)3-5-12/h2-5,7,11H,6,8H2,1H3,(H3,17,18,19,20)
• InChIKey: PJNXGXDAAHSCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(4-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(4-chlorophenyl)pyrrolidin-2-one
• Synonyms: 4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(4-chlorophenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.599356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71743
• LogD (pH = 7.4): 1.7936373
• Log P: 1.9859034
• Molar Refractivity: 87.6004 cm^3
• Polarizability: 31.907965 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -2.46
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3