2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 728711
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(CC(=O)N2CC(C(=O)c3ncccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H23N5O2/c1-12-15(13(2)23-19(20)22-12)10-17(25)24-9-5-6-14(11-24)18(26)16-7-3-4-8-21-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H2,20,22,23)
• InChIKey: PNMAXKMTYPZSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-3-yl}(pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274445
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.42017266
• LogD (pH = 7.4): 0.5892734
• Log P: 0.5919287
• Molar Refractivity: 98.991 cm^3
• Polarizability: 37.18721 Å^3
• Polar Surface Area: 102.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.67
• Polar Surface Area: 102.07 Å^2
• Rotatable Bonds: 4