2-amino-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 719075
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(ncc1)N)C)c1ccncc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C16H15N5O2/c1-21(16(22)12-4-7-19-15(17)8-12)10-13-9-14(20-23-13)11-2-5-18-6-3-11/h2-9H,10H2,1H3,(H2,17,19)
• InChIKey: IDMCFWZSKZNSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide
• Synonyms: 2-amino-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51859105
• LogD (pH = 7.4): 0.6417023
• Log P: 0.6435203
• Molar Refractivity: 86.3262 cm^3
• Polarizability: 32.71859 Å^3
• Polar Surface Area: 98.14 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: -0.77
• LOG S: -2.11
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4