N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methylpyrimidin-2-amine

• ChemBase ID: 322446
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: c1(N(Cc2c(CN(C)C)cccc2)C)ncccn1
• Canonical SMILES: CN(Cc1ccccc1CN(c1ncccn1)C)C
• InChI: InChI=1S/C15H20N4/c1-18(2)11-13-7-4-5-8-14(13)12-19(3)15-16-9-6-10-17-15/h4-10H,11-12H2,1-3H3
• InChIKey: ZVIORQXIDDLAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methylpyrimidin-2-amine
• IUPAC Traditional name: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methylpyrimidin-2-amine
• Synonyms: N-{2-[(dimethylamino)methyl]benzyl}-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6268402
• LogD (pH = 7.4): 1.0266242
• Log P: 2.5024352
• Molar Refractivity: 80.2522 cm^3
• Polarizability: 30.016792 Å^3
• Polar Surface Area: 32.26 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: 2.78
• LOG S: -1.89
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5