5-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 370273
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccc(cc2)C)O)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-13-4-6-14(7-5-13)18-21-10-15(19(26)22-18)20(27)24-11-16(17(25)12-24)23-8-2-3-9-23/h4-7,10,16-17,25H,2-3,8-9,11-12H2,1H3,(H,21,22,26)/t16-,17-/m0/s1
• InChIKey: SNPLXBOMHWQXRX-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: (3'S*,4'S*)-1'-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.801086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3127627
• LogD (pH = 7.4): 2.0826237
• Log P: 2.7755313
• Molar Refractivity: 113.5646 cm^3
• Polarizability: 39.449677 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -2.21
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3