6-tert-butyl-2-(2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 553371
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN(C2CC(OCC2)(C)C)C)cccc1
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C23H33N3O2/c1-22(2,3)19-13-20(27)25-21(24-19)18-10-8-7-9-16(18)15-26(6)17-11-12-28-23(4,5)14-17/h7-10,13,17H,11-12,14-15H2,1-6H3,(H,24,25,27)
• InChIKey: VYIWLEGRZSABOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-(2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-tert-butyl-2-(2-{[(2,2-dimethyloxan-4-yl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-tert-butyl-2-(2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.838501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044566657
• LogD (pH = 7.4): 1.3683717
• Log P: 2.5695298
• Molar Refractivity: 115.3082 cm^3
• Polarizability: 44.078297 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.42
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5