1-(2-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 522946
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-20-7-4-11-26(20)12-8-17-9-13-27(14-10-17)21(29)18-15-23-22(24-16-18)25-19-5-2-1-3-6-19/h1-3,5-6,15-17H,4,7-14H2,(H,23,24,25)
• InChIKey: DLBWPDGWDYWUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7743534
• LogD (pH = 7.4): 1.7743571
• Log P: 1.7743587
• Molar Refractivity: 112.1399 cm^3
• Polarizability: 42.122868 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.48
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6