(2S,4S)-4-amino-N,N-diethyl-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 843364
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1cnc(nc1)c1occc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)c1ccco1)N)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-22(4-2)18(24)15-8-14(19)12-23(15)11-13-9-20-17(21-10-13)16-6-5-7-25-16/h5-7,9-10,14-15H,3-4,8,11-12,19H2,1-2H3/t14-,15-/m0/s1
• InChIKey: DQXHDEUZMRWODE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5838075
• LogD (pH = 7.4): -1.326642
• Log P: 0.6246106
• Molar Refractivity: 106.5261 cm^3
• Polarizability: 37.639988 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -2.6
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6