5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 637175
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(ncc(CN(Cc2cscc2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H22N4OS/c1-20(10-13-4-6-22-12-13)11-14-7-17-16(18-8-14)19-9-15-3-2-5-21-15/h4,6-8,12,15H,2-3,5,9-11H2,1H3,(H,17,18,19)
• InChIKey: QZTIGNVOKIESIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[methyl(3-thienylmethyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07916209
• LogD (pH = 7.4): 1.7146871
• Log P: 2.0662005
• Molar Refractivity: 91.3779 cm^3
• Polarizability: 34.143375 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -1.82
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7