1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase ID: 472655
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-19(22-13-23-20(14)27-17-7-3-9-21-15(17)2)24-10-4-6-16(12-24)25-11-5-8-18(25)26/h3,7,9,13,16H,4-6,8,10-12H2,1-2H3
• InChIKey: WLAABHDDSRLXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one
• Synonyms: 1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.944695
• LogD (pH = 7.4): 2.2075229
• Log P: 2.212207
• Molar Refractivity: 103.8913 cm^3
• Polarizability: 38.97749 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -4.2
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4