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

• ChemBase ID: 371656
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1cc(no1)c1ccc(cc1)OC)CCN
• Canonical SMILES: NCCc1nc(NCc2onc(c2)c2ccc(cc2)OC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C21H23N5O2S/c1-12-13(2)29-21-19(12)20(24-18(25-21)8-9-22)23-11-16-10-17(26-28-16)14-4-6-15(27-3)7-5-14/h4-7,10H,8-9,11,22H2,1-3H3,(H,23,24,25)
• InChIKey: MNBNBXYGJYJGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1846844
• LogD (pH = 7.4): 2.3374898
• Log P: 4.318068
• Molar Refractivity: 116.4628 cm^3
• Polarizability: 44.719097 Å^3
• Polar Surface Area: 99.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.51
• LOG S: -4.17
• Polar Surface Area: 99.09 Å^2
• Rotatable Bonds: 7