N-(2-{[(1S,3R)-3-aminocyclopentyl]formamido}ethyl)pyridine-4-carboxamide

• ChemBase ID: 589657
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCNC(=O)c1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C14H20N4O2/c15-12-2-1-11(9-12)14(20)18-8-7-17-13(19)10-3-5-16-6-4-10/h3-6,11-12H,1-2,7-9,15H2,(H,17,19)(H,18,20)/t11-,12+/m0/s1
• InChIKey: HERZRNJXFUAEJM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(1S,3R)-3-aminocyclopentyl]formamido}ethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(2-{[(1S,3R)-3-aminocyclopentyl]formamido}ethyl)pyridine-4-carboxamide
• Synonyms: N-[2-({[(1S*,3R*)-3-aminocyclopentyl]carbonyl}amino)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.123783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.000576
• LogD (pH = 7.4): -3.5931854
• Log P: -0.9729142
• Molar Refractivity: 75.198 cm^3
• Polarizability: 29.020529 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.56
• LOG S: -1.19
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5