[(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})propylamine

• ChemBase ID: 826897
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1c(nccc1CN(Cc1c(OC)cccc1)CCC)C(C)C
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H27N3O/c1-5-12-22(13-16-8-6-7-9-18(16)23-4)14-17-10-11-20-19(21-17)15(2)3/h6-11,15H,5,12-14H2,1-4H3
• InChIKey: CHHPWGMMCFXKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})propylamine
• IUPAC Traditional name: [(2-isopropylpyrimidin-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• Synonyms: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-(2-methoxybenzyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.874726
• LogD (pH = 7.4): 4.104717
• Log P: 4.2041955
• Molar Refractivity: 94.917 cm^3
• Polarizability: 36.84523 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -3.63
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8