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

• ChemBase ID: 466508
• Molecular Formular: C19H25ClN4
• Molecular Mass: 344.8816
• Monoisotopic Mass: 344.1767745
• SMILES: C1(c2nc(ncc2)NCC(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CC(CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H25ClN4/c1-14(2)13-23-18-22-10-7-17(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: TXVFWCJKPDSEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.806429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7600472
• LogD (pH = 7.4): 1.5649014
• Log P: 3.9744139
• Molar Refractivity: 111.5246 cm^3
• Polarizability: 38.42621 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -3.93
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5