2-(2-aminoethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 416819
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1nc(on1)c1occc1)CCN
• Canonical SMILES: NCCc1nc(NCc2noc(n2)c2ccco2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H18N6O2S/c1-9-10(2)26-17-14(9)15(20-12(22-17)5-6-18)19-8-13-21-16(25-23-13)11-4-3-7-24-11/h3-4,7H,5-6,8,18H2,1-2H3,(H,19,20,22)
• InChIKey: CWZCUWIVVJNPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.859035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4006097
• LogD (pH = 7.4): 1.5534294
• Log P: 3.5339549
• Molar Refractivity: 111.5352 cm^3
• Polarizability: 37.585026 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.24
• LOG S: -2.81
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 6