N-benzyl-5-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)pyrimidin-2-amine

• ChemBase ID: 525495
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc(cn1)CN(CCC1OCCCC1)C)NCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(nc1)NCc1ccccc1)CCC1CCCCO1
• InChI: InChI=1S/C20H28N4O/c1-24(11-10-19-9-5-6-12-25-19)16-18-14-22-20(23-15-18)21-13-17-7-3-2-4-8-17/h2-4,7-8,14-15,19H,5-6,9-13,16H2,1H3,(H,21,22,23)
• InChIKey: KRRZMKDKTVRGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-({methyl[2-(oxan-2-yl)ethyl]amino}methyl)pyrimidin-2-amine
• Synonyms: N-benzyl-5-({methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}methyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.032885667
• LogD (pH = 7.4): 1.8016219
• Log P: 2.790287
• Molar Refractivity: 103.7385 cm^3
• Polarizability: 39.17974 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -2.96
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8