5-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 732022
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: n1c(nc(cc1NCc1oc(C(=O)NC)cc1)N)SCc1c(C)cccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C19H21N5O2S/c1-12-5-3-4-6-13(12)11-27-19-23-16(20)9-17(24-19)22-10-14-7-8-15(26-14)18(25)21-2/h3-9H,10-11H2,1-2H3,(H,21,25)(H3,20,22,23,24)
• InChIKey: YLEQSERGTPBLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• Synonyms: 5-[({6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}amino)methyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3836609
• LogD (pH = 7.4): 2.7216067
• Log P: 3.1026597
• Molar Refractivity: 111.5075 cm^3
• Polarizability: 40.08002 Å^3
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.54
• LOG S: -4.17
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 7