1-(4-methylphenyl)-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one

• ChemBase ID: 622617
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: N1(C(=O)CC(C1)Nc1nc(c2cnccc2)ccn1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N5O/c1-14-4-6-17(7-5-14)25-13-16(11-19(25)26)23-20-22-10-8-18(24-20)15-3-2-9-21-12-15/h2-10,12,16H,11,13H2,1H3,(H,22,23,24)
• InChIKey: UQAZNNWDLPDQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(4-methylphenyl)-4-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4054453
• LogD (pH = 7.4): 2.43139
• Log P: 2.4317305
• Molar Refractivity: 100.389 cm^3
• Polarizability: 38.934036 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.38
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4