6-(3,4-dimethylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 844757
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(N(CC1)C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-5-16-10-17(26-22-16)12-21-19(25)15-6-7-18(20-11-15)24-9-8-23(3)14(2)13-24/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3,(H,21,25)
• InChIKey: SFOXEHOHKHDHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3,4-dimethylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(3,4-dimethyl-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.094310515
• LogD (pH = 7.4): 1.6126947
• Log P: 2.0815802
• Molar Refractivity: 102.8387 cm^3
• Polarizability: 38.12291 Å^3
• Polar Surface Area: 74.5 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: -4.46
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4