1-(4-methoxybenzenesulfonyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine

• ChemBase ID: 672009
• Molecular Formular: C17H19N5O4S
• Molecular Mass: 389.42886
• Monoisotopic Mass: 389.11577511
• SMILES: S(=O)(=O)(N1CCN(c2c3nc(oc3ncn2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H19N5O4S/c1-12-20-15-16(18-11-19-17(15)26-12)21-7-9-22(10-8-21)27(23,24)14-5-3-13(25-2)4-6-14/h3-6,11H,7-10H2,1-2H3
• InChIKey: DQOJQWFANIEUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine
• Synonyms: 7-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-2-methyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1150905
• LogD (pH = 7.4): 1.1152883
• Log P: 1.1152908
• Molar Refractivity: 99.0573 cm^3
• Polarizability: 38.39216 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.08
• LOG S: -3.81
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 3