(2S,4R)-4-amino-N,N-diethyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 824358
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cnc(nc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1)c1ccccc1)N)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-24(4-2)20(27)17-10-16(21)13-25(17)19(26)15-11-22-18(23-12-15)14-8-6-5-7-9-14/h5-9,11-12,16-17H,3-4,10,13,21H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HSKVOQQPZKDEKC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N,N-diethyl-1-[(2-phenylpyrimidin-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.393908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1923068
• LogD (pH = 7.4): -0.85907704
• Log P: 0.88588005
• Molar Refractivity: 114.4643 cm^3
• Polarizability: 40.230957 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -2.95
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5