N-(furan-2-ylmethyl)-4-{[(1R,2S)-2-phenylcyclopropyl]amino}pyridine-2-carboxamide

• ChemBase ID: 686064
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1cc(C(=O)NCc2occc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N[C@@H]1C[C@H]1c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C20H19N3O2/c24-20(22-13-16-7-4-10-25-16)19-11-15(8-9-21-19)23-18-12-17(18)14-5-2-1-3-6-14/h1-11,17-18H,12-13H2,(H,21,23)(H,22,24)/t17-,18+/m0/s1
• InChIKey: QXYSYPUGUNMRLC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-{[(1R,2S)-2-phenylcyclopropyl]amino}pyridine-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-{[(1R,2S)-2-phenylcyclopropyl]amino}pyridine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-4-{[(1R*,2S*)-2-phenylcyclopropyl]amino}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.362333
• LogD (pH = 7.4): 2.4365366
• Log P: 2.4375794
• Molar Refractivity: 96.4793 cm^3
• Polarizability: 36.01241 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -4.66
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6