N-(1-benzylpyrrolidin-3-yl)-6-methoxypyrimidin-4-amine

• ChemBase ID: 517960
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(ncnc(c1)OC)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-21-16-9-15(17-12-18-16)19-14-7-8-20(11-14)10-13-5-3-2-4-6-13/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,17,18,19)
• InChIKey: XRCBYEUWBWENKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-6-methoxypyrimidin-4-amine
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-6-methoxypyrimidin-4-amine
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.077295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6545166
• LogD (pH = 7.4): 1.1219404
• Log P: 2.245077
• Molar Refractivity: 85.2046 cm^3
• Polarizability: 31.79164 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -3.2
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5