5-{[methyl(thian-4-yl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 521966
• Molecular Formular: C14H24N4S
• Molecular Mass: 280.43216
• Monoisotopic Mass: 280.17216779
• SMILES: c1(ncc(CN(C2CCSCC2)C)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN(C1CCSCC1)C)C
• InChI: InChI=1S/C14H24N4S/c1-11(2)17-14-15-8-12(9-16-14)10-18(3)13-4-6-19-7-5-13/h8-9,11,13H,4-7,10H2,1-3H3,(H,15,16,17)
• InChIKey: BDZBBMPYBOUVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl(thian-4-yl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-{[methyl(thian-4-yl)amino]methyl}pyrimidin-2-amine
• Synonyms: N-isopropyl-5-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.272715
• LogD (pH = 7.4): 0.42562562
• Log P: 1.7687396
• Molar Refractivity: 85.0253 cm^3
• Polarizability: 31.950125 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: 1.95
• LOG S: -1.9
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5