6-[({2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}amino)methyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 840841
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: n1c(nc(cc1Sc1ccc(cc1)C)NCc1nc([nH]c(=O)c1)C)N
• Canonical SMILES: Nc1nc(NCc2nc(C)[nH]c(=O)c2)cc(n1)Sc1ccc(cc1)C
• InChI: InChI=1S/C17H18N6OS/c1-10-3-5-13(6-4-10)25-16-8-14(22-17(18)23-16)19-9-12-7-15(24)21-11(2)20-12/h3-8H,9H2,1-2H3,(H,20,21,24)(H3,18,19,22,23)
• InChIKey: ACQUCBJAVVLTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}amino)methyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[({2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}amino)methyl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 6-[({2-amino-6-[(4-methylphenyl)thio]pyrimidin-4-yl}amino)methyl]-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280337
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3177313
• LogD (pH = 7.4): 2.354481
• Log P: 2.4281154
• Molar Refractivity: 104.366 cm^3
• Polarizability: 37.24267 Å^3
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.48
• LOG S: -3.9
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5