2-(4-methylphenyl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 512168
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC(CC2)COCCC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-10-26-13-15-8-9-23(12-15)20(25)17-11-21-18(22-19(17)24)16-6-4-14(2)5-7-16/h4-7,11,15H,3,8-10,12-13H2,1-2H3,(H,21,22,24)
• InChIKey: JDVUSNFZWHBAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(4-methylphenyl)-5-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9542222
• LogD (pH = 7.4): 3.954053
• Log P: 3.9542258
• Molar Refractivity: 112.2071 cm^3
• Polarizability: 38.718918 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.43
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6