5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)pyrimidin-2-amine

• ChemBase ID: 767165
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(ncc(CN(Cc2c3c(nccc3)c(cc2)OC)C)cn1)N
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H19N5O/c1-22(10-12-8-20-17(18)21-9-12)11-13-5-6-15(23-2)16-14(13)4-3-7-19-16/h3-9H,10-11H2,1-2H3,(H2,18,20,21)
• InChIKey: BAJZWFKBXSXLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)pyrimidin-2-amine
• Synonyms: 5-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0239264
• LogD (pH = 7.4): 0.74944186
• Log P: 1.5654488
• Molar Refractivity: 90.9085 cm^3
• Polarizability: 35.468628 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -1.7
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 5