N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 2787
• Molecular Formular: C25H30Cl2N6
• Molecular Mass: 485.4519
• Monoisotopic Mass: 484.19090035
• SMILES: CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c1ccnc(NC2CC2)n1)C1CCN(C)CC1
• Canonical SMILES: CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
• InChIKey: XCTKFTOEAKJMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine
• Synonyms: Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

Database IDs

• PubChem SID: 160966235; 46505259
• PubChem CID: 447872

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2494519
• LogD (pH = 7.4): 3.95431
• Log P: 5.4553328
• Molar Refractivity: 136.3799 cm^3
• Polarizability: 54.165714 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.06
• LOG S: -4.78
• Solubility (Water): 8.10e-03 g/l

DETAILS

DrugBank - DB03084

Drug information: experimental