(2S,4S)-4-amino-1-(4-aminopyridine-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 347259
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)c2cc(N)ccn2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)c1nccc(c1)N)N)C
• InChI: InChI=1S/C14H21N5O2/c1-8(2)18-13(20)12-6-10(16)7-19(12)14(21)11-5-9(15)3-4-17-11/h3-5,8,10,12H,6-7,16H2,1-2H3,(H2,15,17)(H,18,20)/t10-,12-/m0/s1
• InChIKey: KWBUZCAOCKQCHT-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(4-aminopyridine-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(4-aminopyridine-2-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(4-aminopyridin-2-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.019595
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.386272
• LogD (pH = 7.4): -3.09703
• Log P: -1.3582357
• Molar Refractivity: 79.3339 cm^3
• Polarizability: 30.175991 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.91
• LOG S: -1.0
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 3