(2S,4S)-N-ethyl-4-[(9H-purin-6-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 492014
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2c3c([nH]cn3)ncn2)C1)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccn1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H22N8O/c1-2-19-18(27)14-7-13(9-26(14)8-12-5-3-4-6-20-12)25-17-15-16(22-10-21-15)23-11-24-17/h3-6,10-11,13-14H,2,7-9H2,1H3,(H,19,27)(H2,21,22,23,24,25)/t13-,14-/m0/s1
• InChIKey: NGPJZTDOLVZUFM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[(9H-purin-6-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(9H-purin-6-ylamino)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-(9H-purin-6-ylamino)-1-(pyridin-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.890264
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.95783657
• LogD (pH = 7.4): -0.25820374
• Log P: -0.21070868
• Molar Refractivity: 101.9093 cm^3
• Polarizability: 38.781643 Å^3
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.48
• LOG S: -1.47
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 6