2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpyridine-4-carboxamide

• ChemBase ID: 444376
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2cc(C(=O)NC)ccn2)CC1)CN(C)C)CC
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-5-26-17(13-24(3)4)22-23-18(26)14-7-10-25(11-8-14)16-12-15(6-9-21-16)19(27)20-2/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3,(H,20,27)
• InChIKey: NLWFNEPUMKFHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpyridine-4-carboxamide
• Synonyms: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220804
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7180813
• LogD (pH = 7.4): 0.38151717
• Log P: 0.4412836
• Molar Refractivity: 109.5412 cm^3
• Polarizability: 39.838295 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.67
• LOG S: -1.79
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6