4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 753504
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(c(ncnc1)N(CCCSc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)SCCCN(c1ncncc1C(=O)O)C
• InChI: InChI=1S/C16H19N3O2S/c1-12-4-6-13(7-5-12)22-9-3-8-19(2)15-14(16(20)21)10-17-11-18-15/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)
• InChIKey: COLCDRKJWDFIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-(methyl{3-[(4-methylphenyl)thio]propyl}amino)pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4816093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9061352
• LogD (pH = 7.4): 0.39867353
• Log P: 2.2042177
• Molar Refractivity: 91.5243 cm^3
• Polarizability: 33.77694 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -5.19
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7