4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1-methoxypropan-2-yl)pyrimidin-2-amine

• ChemBase ID: 416252
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: C1(c2nc(ncc2)NC(COC)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: COCC(Nc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-14(13-25-2)23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20/h3-7,10,14,21H,8-9,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: LNDLSMDJEVMZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1-methoxypropan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1-methoxypropan-2-yl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(2-methoxy-1-methylethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11429684
• LogD (pH = 7.4): 0.6903847
• Log P: 3.0997102
• Molar Refractivity: 113.2427 cm^3
• Polarizability: 39.119476 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.15
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6