6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 747776
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(cc(o1)C)CNc1ncc(C(=O)NCCC2N(C)CCCC2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1noc(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-14-11-16(23-26-14)13-22-18-7-6-15(12-21-18)19(25)20-9-8-17-5-3-4-10-24(17)2/h6-7,11-12,17H,3-5,8-10,13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: XQPRQKXWBZPGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-{[(5-methyl-3-isoxazolyl)methyl]amino}-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.135392
• LogD (pH = 7.4): -0.54153705
• Log P: 1.2559146
• Molar Refractivity: 103.7623 cm^3
• Polarizability: 38.126198 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.14
• LOG S: -4.12
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7