N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-aminopyridine-4-carboxamide

• ChemBase ID: 507058
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc(ncc2)N)C1)C(C)C)C(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccnc(c1)N)C(=O)C)C
• InChI: InChI=1S/C15H22N4O2/c1-9(2)12-7-19(10(3)20)8-13(12)18-15(21)11-4-5-17-14(16)6-11/h4-6,9,12-13H,7-8H2,1-3H3,(H2,16,17)(H,18,21)/t12-,13+/m1/s1
• InChIKey: NWOHOLVZSAPAEK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-aminopyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-2-aminopyridine-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-2-aminoisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12983985
• LogD (pH = 7.4): -0.0018510415
• Log P: 7.337133E-5
• Molar Refractivity: 81.313 cm^3
• Polarizability: 30.48009 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -1.98
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3