5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase ID: 583181
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C20H26N4O2/c1-14-18(12-22-20(21)23-14)19(25)24-11-3-4-16(13-24)6-5-15-7-9-17(26-2)10-8-15/h7-10,12,16H,3-6,11,13H2,1-2H3,(H2,21,22,23)
• InChIKey: UEASKQUQAYFECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.993673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4075577
• LogD (pH = 7.4): 2.4095418
• Log P: 2.409567
• Molar Refractivity: 103.2058 cm^3
• Polarizability: 38.47809 Å^3
• Polar Surface Area: 81.34 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: 2.38
• LOG S: -3.82
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5