1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 318072
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(Cc2cnc(nc2)c2ncccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-20-8-5-12-25(20)13-9-18-6-2-4-11-26(18)16-17-14-23-21(24-15-17)19-7-1-3-10-22-19/h1,3,7,10,14-15,18H,2,4-6,8-9,11-13,16H2
• InChIKey: ICDBAGAXTNWYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-[2-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.87570786
• LogD (pH = 7.4): 0.9146809
• Log P: 1.9074625
• Molar Refractivity: 116.0104 cm^3
• Polarizability: 41.302967 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -3.07
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6