2-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylacetamide

• ChemBase ID: 551058
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1c(nc(cc1NCC(=O)N(C)C)N)SCc1c(C)cccc1
• Canonical SMILES: O=C(N(C)C)CNc1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C16H21N5OS/c1-11-6-4-5-7-12(11)10-23-16-19-13(17)8-14(20-16)18-9-15(22)21(2)3/h4-8H,9-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: WMSVDHKIPBOPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylacetamide
• Synonyms: N~2~-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}-N~1~,N~1~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73305166
• LogD (pH = 7.4): 2.0736372
• Log P: 2.4420152
• Molar Refractivity: 98.3516 cm^3
• Polarizability: 35.66319 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.19
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6