5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 433129
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(ncc[nH]1)C1CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)c1ncc[nH]1)C
• InChI: InChI=1S/C16H24N6/c1-12(2)21-16-19-9-13(10-20-16)11-22-7-3-14(4-8-22)15-17-5-6-18-15/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H,17,18)(H,19,20,21)
• InChIKey: KCDFJFUYRCLKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -0.84

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.584556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8102676
• LogD (pH = 7.4): 0.44012228
• Log P: 1.1903763
• Molar Refractivity: 89.7639 cm^3
• Polarizability: 33.376316 Å^3
• Polar Surface Area: 69.73 Å^2