1-({1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 457217
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(C(=O)N2CC(CN3C(=O)CCC3)CCC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C20H23N5O3/c26-17-6-3-8-24(17)12-14-4-2-9-25(13-14)20(28)16-11-22-18(23-19(16)27)15-5-1-7-21-10-15/h1,5,7,10-11,14H,2-4,6,8-9,12-13H2,(H,22,23,27)
• InChIKey: PWRGIUPXQVCJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-({1-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.742675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4039818
• LogD (pH = 7.4): 1.411664
• Log P: 1.4119586
• Molar Refractivity: 114.4795 cm^3
• Polarizability: 39.561676 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.43
• LOG S: -2.92
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4