5-chloro-4,6-dimethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 579322
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H19ClN4O3/c1-10-13(15(23)21-11(2)14(10)18)16(24)22-8-4-12(5-9-22)25-17-19-6-3-7-20-17/h3,6-7,12H,4-5,8-9H2,1-2H3,(H,21,23)
• InChIKey: FCSTYDMCVPMDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-4,6-dimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6059951
• LogD (pH = 7.4): 0.603981
• Log P: 0.6060318
• Molar Refractivity: 95.147 cm^3
• Polarizability: 35.561516 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.18
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3