N-[3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propyl]pyridin-3-amine

• ChemBase ID: 385557
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(ncc(cn1)CNCCCNc1cnccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCNc1cccnc1
• InChI: InChI=1S/C20H23N5/c1-16-5-2-6-18(11-16)20-24-13-17(14-25-20)12-21-9-4-10-23-19-7-3-8-22-15-19/h2-3,5-8,11,13-15,21,23H,4,9-10,12H2,1H3
• InChIKey: UDQJMROWAWFLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propyl]pyridin-3-amine
• IUPAC Traditional name: N-[3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propyl]pyridin-3-amine
• Synonyms: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7743452
• LogD (pH = 7.4): 1.1161155
• Log P: 2.6125228
• Molar Refractivity: 113.4139 cm^3
• Polarizability: 39.345207 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -3.31