4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 501838
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C(=O)(c1cc(NCC[C@H]2[C@H]3C=C[C@H](C3)C2)ccn1)NCc1ncccc1
• Canonical SMILES: O=C(c1nccc(c1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1ccccn1
• InChI: InChI=1S/C21H24N4O/c26-21(25-14-19-3-1-2-8-22-19)20-13-18(7-10-24-20)23-9-6-17-12-15-4-5-16(17)11-15/h1-5,7-8,10,13,15-17H,6,9,11-12,14H2,(H,23,24)(H,25,26)/t15-,16+,17-/m1/s1
• InChIKey: AQGYPGWAOQTHHS-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-({2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9631239
• LogD (pH = 7.4): 2.0601575
• Log P: 2.061511
• Molar Refractivity: 103.8651 cm^3
• Polarizability: 38.81348 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -3.51
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7