2-tert-butyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 779376
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2CCN(CC3OCCC3)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H28N4O3/c1-18(2,3)17-19-11-14(15(23)20-17)16(24)22-8-6-21(7-9-22)12-13-5-4-10-25-13/h11,13H,4-10,12H2,1-3H3,(H,19,20,23)
• InChIKey: PJNUVBHEWBEXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-tert-butyl-5-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.880527
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5860208
• LogD (pH = 7.4): 2.6553583
• Log P: 2.7200992
• Molar Refractivity: 96.5201 cm^3
• Polarizability: 36.638695 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -2.89
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4