4-[(2S)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 686244
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C(=O)([C@H]1N(Cc2nc(ncc2)C(C)C)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccnc(n1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-13(2)16-18-6-5-14(19-16)12-21-7-3-4-15(21)17(22)20-8-10-23-11-9-20/h5-6,13,15H,3-4,7-12H2,1-2H3/t15-/m0/s1
• InChIKey: LUCSUMFVYXKBRF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{1-[(2-isopropylpyrimidin-4-yl)methyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4905976
• LogD (pH = 7.4): 1.2638358
• Log P: 1.2920797
• Molar Refractivity: 88.6296 cm^3
• Polarizability: 34.37731 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -2.76
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4