methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase ID: 318921
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H22N4/c1-15-6-4-7-18(10-15)20-22-11-17(12-23-20)14-24(3)16(2)19-8-5-9-21-13-19/h4-13,16H,14H2,1-3H3
• InChIKey: OBFUMLZCOXKRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8478906
• LogD (pH = 7.4): 3.4383621
• Log P: 3.7324185
• Molar Refractivity: 108.5918 cm^3
• Polarizability: 38.222218 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: 2.7
• LOG S: -1.52
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5