4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 652268
• Molecular Formular: C20H23ClN6
• Molecular Mass: 382.88982
• Monoisotopic Mass: 382.16727245
• SMILES: C1(c2nc(ncc2)NCCc2nc[nH]c2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H23ClN6/c21-17-4-2-1-3-16(17)20(7-11-22-12-8-20)18-6-10-25-19(27-18)24-9-5-15-13-23-14-26-15/h1-4,6,10,13-14,22H,5,7-9,11-12H2,(H,23,26)(H,24,25,27)
• InChIKey: GNNKQTGJTKJQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42138
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.408669
• LogD (pH = 7.4): 0.17310964
• Log P: 2.6545982
• Molar Refractivity: 119.525 cm^3
• Polarizability: 41.077488 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.17
• LOG S: -2.84
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6