5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 863713
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(ncc(CN2CCN(CC2)CCOC)cn1)NCC1OCCC1
• Canonical SMILES: COCCN1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C17H29N5O2/c1-23-10-8-21-4-6-22(7-5-21)14-15-11-18-17(19-12-15)20-13-16-3-2-9-24-16/h11-12,16H,2-10,13-14H2,1H3,(H,18,19,20)
• InChIKey: PGDYHNRUPREULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629157
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.971382
• LogD (pH = 7.4): -0.22829191
• Log P: 0.36142948
• Molar Refractivity: 96.7531 cm^3
• Polarizability: 36.601425 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.33
• LOG S: 0.47
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 8