5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine

• ChemBase ID: 651762
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2cc(OC)ccc2)c(nc(nc1)C)C
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-15-19(14-21-16(2)22-15)20(25)24-9-7-23(8-10-24)11-12-27-18-6-4-5-17(13-18)26-3/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: QWAQBYODDVZGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• Synonyms: 5-({4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}carbonyl)-2,4-dimethylpyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.69
• LOG S: -2.49
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.3326246
• LogD (pH = 7.4): 1.197617
• Log P: 1.2341981
• Molar Refractivity: 103.8755 cm^3
• Polarizability: 39.551067 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6