N-ethyl-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 650200
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N5O2/c1-5-21-19-22-12-15(13-23-19)18(26)24-10-11-25(20(2,3)14-24)16-6-8-17(27-4)9-7-16/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,21,22,23)
• InChIKey: XFSJALAKGONKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31974
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.11998
• LogD (pH = 7.4): 2.1336432
• Log P: 2.1338203
• Molar Refractivity: 108.5513 cm^3
• Polarizability: 39.775803 Å^3
• Polar Surface Area: 70.59 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: 1.01
• LOG S: -2.76
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5