(3R,4R)-N-[(2-aminopyrimidin-5-yl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide

• ChemBase ID: 614245
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1cnc(nc1)N)C)C)C
• InChI: InChI=1S/C18H27N7O/c1-5-15-22-11(2)16(23-15)13-9-24(3)10-14(13)17(26)25(4)8-12-6-20-18(19)21-7-12/h6-7,13-14H,5,8-10H2,1-4H3,(H,22,23)(H2,19,20,21)/t13-,14-/m0/s1
• InChIKey: ONEQRRFJGNCOBS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-[(2-aminopyrimidin-5-yl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-N-[(2-aminopyrimidin-5-yl)methyl]-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N,1-dimethylpyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-N-[(2-aminopyrimidin-5-yl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.666461
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6354194
• LogD (pH = 7.4): -2.2581656
• Log P: -0.59322083
• Molar Refractivity: 102.2671 cm^3
• Polarizability: 38.20521 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.3
• LOG S: -2.01
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 5