N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine

• ChemBase ID: 744490
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: n1c(cc(nc1N)N)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C18H26N6/c1-23(17-11-16(19)21-18(20)22-17)12-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H4,19,20,21,22)
• InChIKey: MZYKPRSPMBUJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• IUPAC Traditional name: N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• Synonyms: N~4~-[(1-benzyl-4-piperidinyl)methyl]-N~4~-methyl-2,4,6-pyrimidinetriamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.08697
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1276042
• LogD (pH = 7.4): 0.6268358
• Log P: 2.5795085
• Molar Refractivity: 102.0064 cm^3
• Polarizability: 37.074017 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -2.67
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5