[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase ID: 502447
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)C1CCCCC1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H26N4/c1-15(18-9-6-10-20-13-18)23(2)14-16-11-21-19(22-12-16)17-7-4-3-5-8-17/h6,9-13,15,17H,3-5,7-8,14H2,1-2H3
• InChIKey: YRFJXMCRGSGNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC Traditional name: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• Synonyms: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4678099
• LogD (pH = 7.4): 3.064564
• Log P: 3.3651867
• Molar Refractivity: 93.9661 cm^3
• Polarizability: 36.381035 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -1.28
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5