(2S,4S)-4-amino-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 708337
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(CC(C)C)nc(n1)N)N
• InChI: InChI=1S/C16H26N6O2/c1-4-19-14(23)13-6-10(17)8-22(13)15(24)12-7-11(5-9(2)3)20-16(18)21-12/h7,9-10,13H,4-6,8,17H2,1-3H3,(H,19,23)(H2,18,20,21)/t10-,13-/m0/s1
• InChIKey: YUNWIFBDQJOZJH-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8057165
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1785505
• LogD (pH = 7.4): -1.9759272
• Log P: -0.23836888
• Molar Refractivity: 92.0503 cm^3
• Polarizability: 34.744812 Å^3
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.65
• LOG S: -2.39
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 5