N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 619448
• Molecular Formular: C14H24N4S
• Molecular Mass: 280.43216
• Monoisotopic Mass: 280.17216779
• SMILES: n1c(c(cnc1C)CC)NCC1(N(C)C)CCSC1
• Canonical SMILES: CCc1cnc(nc1NCC1(CSCC1)N(C)C)C
• InChI: InChI=1S/C14H24N4S/c1-5-12-8-15-11(2)17-13(12)16-9-14(18(3)4)6-7-19-10-14/h8H,5-7,9-10H2,1-4H3,(H,15,16,17)
• InChIKey: BVQWDZSNTCWMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-ethyl-2-methylpyrimidin-4-amine
• Synonyms: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-5-ethyl-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.719893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8536752
• LogD (pH = 7.4): 0.4780166
• Log P: 2.0550396
• Molar Refractivity: 85.1466 cm^3
• Polarizability: 31.795582 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -2.85
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5