4-methyl-N-[3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]benzene-1-sulfonamide

• ChemBase ID: 490565
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1c2nc(oc2ncn1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C16H19N5O3S/c1-11-4-6-13(7-5-11)25(22,23)20-9-3-8-17-15-14-16(19-10-18-15)24-12(2)21-14/h4-7,10,20H,3,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: AZACBZGPJBBIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]benzenesulfonamide
• Synonyms: 4-methyl-N-{3-[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]propyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403909
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.158649
• LogD (pH = 7.4): 1.1585418
• Log P: 1.1589264
• Molar Refractivity: 95.3382 cm^3
• Polarizability: 36.489788 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.36
• LOG S: -3.85
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6