5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 390366
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(ncc(CN(Cc2nccs2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C15H21N5OS/c1-20(11-14-16-4-6-22-14)10-12-7-17-15(18-8-12)19-9-13-3-2-5-21-13/h4,6-8,13H,2-3,5,9-11H2,1H3,(H,17,18,19)
• InChIKey: NBLNQOSTRRIBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37322763
• LogD (pH = 7.4): 0.9994414
• Log P: 1.0177177
• Molar Refractivity: 88.8075 cm^3
• Polarizability: 33.28865 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -1.53
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7