5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 398718
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(noc(c1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-14-12-17(23-26-14)19(25)22-13-15-6-5-10-21-18(15)24(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,22,25)
• InChIKey: NUIKHYXUQWGHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.362087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0672594
• LogD (pH = 7.4): 2.0016954
• Log P: 2.0321066
• Molar Refractivity: 100.0835 cm^3
• Polarizability: 36.75127 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -4.63
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7