5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 658053
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)NCC)CC1)CC1CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-21-20-23-12-17(13-24-20)19(27)25-9-6-16(7-10-25)18-22-8-11-26(18)14-15-4-3-5-15/h8,11-13,15-16H,2-7,9-10,14H2,1H3,(H,21,23,24)
• InChIKey: YFVOBRLVHJGDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3221245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89877945
• LogD (pH = 7.4): 1.5487002
• Log P: 1.5792189
• Molar Refractivity: 107.1139 cm^3
• Polarizability: 39.493793 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.37
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6