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

• ChemBase ID: 746169
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(ncc(CN(Cc2sc(cc2)C)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C17H24N4OS/c1-13-5-6-16(23-13)12-21(2)11-14-8-18-17(19-9-14)20-10-15-4-3-7-22-15/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,18,19,20)
• InChIKey: JPCOPDAARYWGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-({methyl[(5-methyl-2-thienyl)methyl]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): 0.49187768
• LogD (pH = 7.4): 2.2387035
• Log P: 2.8445008
• Molar Refractivity: 96.2183 cm^3
• Polarizability: 35.905518 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: 1.99
• LOG S: -2.32
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7