5-[3-(benzyloxy)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase ID: 518208
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(C(=O)N2CC(OCc3ccccc3)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c24-23-25-14-20(21(26-23)18-10-5-2-6-11-18)22(28)27-13-7-12-19(15-27)29-16-17-8-3-1-4-9-17/h1-6,8-11,14,19H,7,12-13,15-16H2,(H2,24,25,26)
• InChIKey: QOJNOPFGTDLMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(benzyloxy)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(benzyloxy)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• Synonyms: 5-{[3-(benzyloxy)piperidin-1-yl]carbonyl}-4-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.805134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3724966
• LogD (pH = 7.4): 3.3737104
• Log P: 3.373726
• Molar Refractivity: 113.872 cm^3
• Polarizability: 44.080708 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: 2.31
• LOG S: -4.0
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5