3-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 421899
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C19H28N6O2/c1-12-9-13(2)20-18(26)16(12)19(27)25-8-6-7-14(10-25)17-22-21-15(24(17)5)11-23(3)4/h9,14H,6-8,10-11H2,1-5H3,(H,20,26)
• InChIKey: PPUACZSLHNKQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6397139
• LogD (pH = 7.4): -0.65333533
• Log P: -0.60205954
• Molar Refractivity: 107.8566 cm^3
• Polarizability: 39.509422 Å^3
• Polar Surface Area: 83.36 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: -0.35
• LOG S: -2.93
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4