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

• ChemBase ID: 649060
• Molecular Formular: C18H23ClN4
• Molecular Mass: 330.85502
• Monoisotopic Mass: 330.16112444
• SMILES: C1(c2nc(ncc2)NC(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CC(Nc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H23ClN4/c1-13(2)22-17-21-10-7-16(23-17)18(8-11-20-12-9-18)14-5-3-4-6-15(14)19/h3-7,10,13,20H,8-9,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: KOWFEOWCTLPZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2893129
• LogD (pH = 7.4): 1.0940725
• Log P: 3.5034935
• Molar Refractivity: 106.9478 cm^3
• Polarizability: 36.58373 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -3.37
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4