1-({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 702916
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(cn(nc1)C)c1nc(N2CC(CN3C(=O)CCC3)CCC2)ncc1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C18H24N6O/c1-22-13-15(10-20-22)16-6-7-19-18(21-16)24-9-2-4-14(12-24)11-23-8-3-5-17(23)25/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3
• InChIKey: JFQXKYXQDGWFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-({1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.278765
• LogD (pH = 7.4): 1.2803419
• Log P: 1.280362
• Molar Refractivity: 108.1013 cm^3
• Polarizability: 37.369442 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.62
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4