(2S,4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 445901
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1(c2nc(ncc2CCC)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1c1nc(C)ncc1CCC)N
• InChI: InChI=1S/C15H25N5O/c1-4-6-11-8-18-10(3)19-14(11)20-9-12(16)7-13(20)15(21)17-5-2/h8,12-13H,4-7,9,16H2,1-3H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: NTZUYHLUMZWPIS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-(2-methyl-5-propylpyrimidin-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3305855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3460627
• LogD (pH = 7.4): -0.8036138
• Log P: 1.3773878
• Molar Refractivity: 84.1458 cm^3
• Polarizability: 31.787739 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.14
• LOG S: -2.52
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5