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

• ChemBase ID: 756097
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(ncc(CN(Cc2cnccc2)CCC)cn1)NCc1ccccc1
• Canonical SMILES: CCCN(Cc1cccnc1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H25N5/c1-2-11-26(16-19-9-6-10-22-12-19)17-20-14-24-21(25-15-20)23-13-18-7-4-3-5-8-18/h3-10,12,14-15H,2,11,13,16-17H2,1H3,(H,23,24,25)
• InChIKey: GTRKHEOZSJCQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[propyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[propyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[propyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97757524
• LogD (pH = 7.4): 2.7083502
• Log P: 3.2533004
• Molar Refractivity: 107.7457 cm^3
• Polarizability: 40.562252 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -2.08
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 9