4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(propan-2-yloxy)ethyl]pyrimidin-2-amine

• ChemBase ID: 740956
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: C1(c2nc(ncc2)NCCOC(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CC(OCCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-15(2)26-14-13-24-19-23-10-7-18(25-19)20(8-11-22-12-9-20)16-5-3-4-6-17(16)21/h3-7,10,15,22H,8-9,11-14H2,1-2H3,(H,23,24,25)
• InChIKey: NZYMSFGCFHHUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(propan-2-yloxy)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(2-isopropoxyethyl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(2-isopropoxyethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24229765
• LogD (pH = 7.4): 1.0470811
• Log P: 3.4565182
• Molar Refractivity: 117.9913 cm^3
• Polarizability: 40.960075 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -3.7
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 7