2-cyclopropyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 661418
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCN(CC1)CCOc1ccccc1)C1CC1
• InChI: InChI=1S/C20H24N4O3/c25-19-17(14-21-18(22-19)15-6-7-15)20(26)24-10-8-23(9-11-24)12-13-27-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,21,22,25)
• InChIKey: RVAWTKWREXGUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-cyclopropyl-5-{[4-(2-phenoxyethyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889872
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0434752
• LogD (pH = 7.4): 2.9050233
• Log P: 2.941676
• Molar Refractivity: 102.5144 cm^3
• Polarizability: 38.837532 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.54
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6