4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 541951
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(c1cc(N[C@@H]2[C@H](COC2)OCC)ccn1)NCc1ncccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1Nc1ccnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-17-12-24-11-16(17)22-13-6-8-20-15(9-13)18(23)21-10-14-5-3-4-7-19-14/h3-9,16-17H,2,10-12H2,1H3,(H,20,22)(H,21,23)/t16-,17-/m0/s1
• InChIKey: LZPAMXCSVVXOTK-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-{[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]amino}-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.400099
• LogD (pH = 7.4): 0.48646778
• Log P: 0.48765692
• Molar Refractivity: 93.8385 cm^3
• Polarizability: 35.667885 Å^3
• Polar Surface Area: 85.37 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: 0.59
• LOG S: -0.9
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7