(2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide

• ChemBase ID: 615647
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: CCCCc1nc(NCCNC(=O)[C@H]2NC[C@@H](C2)N)cc(n1)C
• InChI: InChI=1S/C16H28N6O/c1-3-4-5-14-21-11(2)8-15(22-14)18-6-7-19-16(23)13-9-12(17)10-20-13/h8,12-13,20H,3-7,9-10,17H2,1-2H3,(H,19,23)(H,18,21,22)/t12-,13+/m1/s1
• InChIKey: CKOOXTZYDDEUGO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188991
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.610694
• LogD (pH = 7.4): -2.1031008
• Log P: 0.3246147
• Molar Refractivity: 92.064 cm^3
• Polarizability: 35.15482 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.41
• LOG S: -1.89
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 8