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

• ChemBase ID: 859286
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: c1(C(=O)N2CC(CC2)COCCC)c(nc(nc1)C)O
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C14H21N3O3/c1-3-6-20-9-11-4-5-17(8-11)14(19)12-7-15-10(2)16-13(12)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)
• InChIKey: JJWXAEVARZZFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.940427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.611074
• LogD (pH = 7.4): 1.6109576
• Log P: 1.6110793
• Molar Refractivity: 76.3792 cm^3
• Polarizability: 28.495016 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.19
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5