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

• ChemBase ID: 532276
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-21-20-23-11-17(12-24-20)19(27)26-9-4-7-16(14-26)18-22-8-10-25(18)13-15-5-3-6-15/h8,10-12,15-16H,2-7,9,13-14H2,1H3,(H,21,23,24)
• InChIKey: MIDZIIUAKRACKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-({3-[1-(cyclobutylmethyl)-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): 1.0684019
• LogD (pH = 7.4): 1.7063419
• Log P: 1.7351264
• Molar Refractivity: 106.9599 cm^3
• Polarizability: 39.493702 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: 0.62
• LOG S: -2.42
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6