4-cyclobutyl-N-[3-(1H-imidazol-1-yl)butyl]-6-methylpyrimidin-2-amine

• ChemBase ID: 455000
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCC(n1cncc1)C
• Canonical SMILES: Cc1nc(NCCC(n2ccnc2)C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H23N5/c1-12-10-15(14-4-3-5-14)20-16(19-12)18-7-6-13(2)21-9-8-17-11-21/h8-11,13-14H,3-7H2,1-2H3,(H,18,19,20)
• InChIKey: CCGVQECNOOFZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutyl-N-[3-(1H-imidazol-1-yl)butyl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-cyclobutyl-N-[3-(imidazol-1-yl)butyl]-6-methylpyrimidin-2-amine
• Synonyms: 4-cyclobutyl-N-[3-(1H-imidazol-1-yl)butyl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.104162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4531466
• LogD (pH = 7.4): 2.0054746
• Log P: 2.0718665
• Molar Refractivity: 85.27 cm^3
• Polarizability: 31.693245 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.43
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6