(3S,4S)-4-(morpholin-4-yl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 630260
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-17-13-24(12-16(17)23-6-8-27-9-7-23)18(26)14-10-20-19(21-11-14)22-15-4-2-1-3-5-15/h1-5,10-11,16-17,25H,6-9,12-13H2,(H,20,21,22)/t16-,17-/m0/s1
• InChIKey: UKFWQNOZVLUEOQ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790821
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.04391673
• LogD (pH = 7.4): 0.5135553
• Log P: 0.52449095
• Molar Refractivity: 100.7836 cm^3
• Polarizability: 38.25077 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.57
• LOG S: -1.86
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 4