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

• ChemBase ID: 496338
• Molecular Formular: C20H23ClN6
• Molecular Mass: 382.88982
• Monoisotopic Mass: 382.16727245
• SMILES: C1(c2nc(ncc2)NCCn2cncc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCn1cncc1
• InChI: InChI=1S/C20H23ClN6/c21-17-4-2-1-3-16(17)20(6-9-22-10-7-20)18-5-8-24-19(26-18)25-12-14-27-13-11-23-15-27/h1-5,8,11,13,15,22H,6-7,9-10,12,14H2,(H,24,25,26)
• InChIKey: QAIBZBDOOURIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.133289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1089559
• LogD (pH = 7.4): 0.16018783
• Log P: 2.6370375
• Molar Refractivity: 119.7209 cm^3
• Polarizability: 41.07358 Å^3
• Polar Surface Area: 67.66 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: 2.24
• LOG S: -2.9
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 6