N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 496011
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: N1(C(=O)Cc2ncccc2)[C@H](C(=O)NC)C[C@@H](NC(=O)c2ccncc2)C1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccccn1)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H21N5O3/c1-20-19(27)16-10-15(23-18(26)13-5-8-21-9-6-13)12-24(16)17(25)11-14-4-2-3-7-22-14/h2-9,15-16H,10-12H2,1H3,(H,20,27)(H,23,26)/t15-,16+/m1/s1
• InChIKey: YPFAZGOYBLKFPL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R,5S)-5-[(methylamino)carbonyl]-1-(pyridin-2-ylacetyl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89751464
• LogD (pH = 7.4): -0.86757255
• Log P: -0.86717874
• Molar Refractivity: 97.4749 cm^3
• Polarizability: 37.422546 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.55
• LOG S: -0.57
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5