methyl({[4-(propan-2-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase ID: 561513
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: n1c(CN(Cc2ccc(cc2)C(C)C)C)cncc1
• Canonical SMILES: CC(c1ccc(cc1)CN(Cc1nccnc1)C)C
• InChI: InChI=1S/C16H21N3/c1-13(2)15-6-4-14(5-7-15)11-19(3)12-16-10-17-8-9-18-16/h4-10,13H,11-12H2,1-3H3
• InChIKey: IWZWWPOBVHJSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(propan-2-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC Traditional name: [(4-isopropylphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• Synonyms: (4-isopropylbenzyl)methyl(pyrazin-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2059944
• LogD (pH = 7.4): 2.4317389
• Log P: 2.530252
• Molar Refractivity: 78.5681 cm^3
• Polarizability: 30.657574 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -2.35
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5