ethyl 2-[(5-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

• ChemBase ID: 561774
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1cnc(nc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C14H21N5O3/c1-2-22-12(20)8-18-14-16-6-10(7-17-14)9-19-5-3-4-11(19)13(15)21/h6-7,11H,2-5,8-9H2,1H3,(H2,15,21)(H,16,17,18)/t11-/m0/s1
• InChIKey: DAVWQNIPANYTIB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(5-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• Synonyms: ethyl [(5-{[(2S)-2-(aminocarbonyl)pyrrolidin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229442
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6557282
• LogD (pH = 7.4): -0.64284235
• Log P: -0.58782387
• Molar Refractivity: 82.2002 cm^3
• Polarizability: 30.921532 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -2.82
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 8