4-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine

• ChemBase ID: 467857
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1c(N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H29N5O/c1-20(2,3)16-7-5-15(6-8-16)14-24-9-11-25(12-10-24)17-13-18(26-4)23-19(21)22-17/h5-8,13H,9-12,14H2,1-4H3,(H2,21,22,23)
• InChIKey: UTJVIGDPOYMHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine
• Synonyms: 4-[4-(4-tert-butylbenzyl)piperazin-1-yl]-6-methoxypyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.352177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2987617
• LogD (pH = 7.4): 3.7380471
• Log P: 4.1555324
• Molar Refractivity: 108.2161 cm^3
• Polarizability: 40.218807 Å^3
• Polar Surface Area: 67.51 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: 4.37
• LOG S: -4.51
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5