N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 350761
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C16H24N6/c1-3-22-11-18-9-14(22)10-19-16-8-15(20-12(2)21-16)13-4-6-17-7-5-13/h8-9,11,13,17H,3-7,10H2,1-2H3,(H,19,20,21)
• InChIKey: VFSPKZWOZBTDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.295538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0765445
• LogD (pH = 7.4): -1.5789444
• Log P: 0.9557179
• Molar Refractivity: 89.9673 cm^3
• Polarizability: 33.214455 Å^3
• Polar Surface Area: 67.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -0.92
• Polar Surface Area: 67.66 Å^2