4-[(2S)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 860698
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnc(nc1)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O3/c25-18(15-12-21-17(22-13-15)14-3-5-20-6-4-14)24-7-1-2-16(24)19(26)23-8-10-27-11-9-23/h3-6,12-13,16H,1-2,7-11H2/t16-/m0/s1
• InChIKey: GPCDLFZVPNNXPB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{1-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.973558
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.12816459
• LogD (pH = 7.4): -0.12624879
• Log P: -0.1262243
• Molar Refractivity: 108.9093 cm^3
• Polarizability: 37.80624 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.26
• LOG S: -2.11
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3