N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 649274
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: N1(CCC(CNc2nc(ccn2)C)CC1)C1CCCC1
• Canonical SMILES: Cc1ccnc(n1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C16H26N4/c1-13-6-9-17-16(19-13)18-12-14-7-10-20(11-8-14)15-4-2-3-5-15/h6,9,14-15H,2-5,7-8,10-12H2,1H3,(H,17,18,19)
• InChIKey: FQJOXAKMJHNUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methylpyrimidin-2-amine
• Synonyms: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3212095
• LogD (pH = 7.4): -0.5702194
• Log P: 2.1747785
• Molar Refractivity: 84.1359 cm^3
• Polarizability: 31.77171 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -2.79
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4