dimethyl({4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]phenyl}methyl)amine

• ChemBase ID: 632809
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: c1(c(cnc(n1)C)C(C)C)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)ncc1C(C)C)C
• InChI: InChI=1S/C17H23N3/c1-12(2)16-10-18-13(3)19-17(16)15-8-6-14(7-9-15)11-20(4)5/h6-10,12H,11H2,1-5H3
• InChIKey: NBPUVXLZRZZKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]phenyl}methyl)amine
• IUPAC Traditional name: {[4-(5-isopropyl-2-methylpyrimidin-4-yl)phenyl]methyl}dimethylamine
• Synonyms: 1-[4-(5-isopropyl-2-methylpyrimidin-4-yl)phenyl]-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6512407
• LogD (pH = 7.4): 2.386218
• Log P: 3.758748
• Molar Refractivity: 84.8444 cm^3
• Polarizability: 33.84754 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -2.69
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4