5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 641265
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)NCC)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C19H28N6O/c1-3-5-9-24-11-8-21-17(24)15-7-6-10-25(14-15)18(26)16-12-22-19(20-4-2)23-13-16/h8,11-13,15H,3-7,9-10,14H2,1-2H3,(H,20,22,23)
• InChIKey: CWACBCFMHVBTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1660603
• LogD (pH = 7.4): 1.8049608
• Log P: 1.8338794
• Molar Refractivity: 104.2905 cm^3
• Polarizability: 38.378872 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.44
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7