N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 335181
• Molecular Formular: C13H15N5S2
• Molecular Mass: 305.4217
• Monoisotopic Mass: 305.07688751
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H15N5S2/c1-4-9-17-18-10(20-9)5-14-12-11-7(2)8(3)19-13(11)16-6-15-12/h6H,4-5H2,1-3H3,(H,14,15,16)
• InChIKey: XSLCLEMRSZUKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.136702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9079423
• LogD (pH = 7.4): 2.9159236
• Log P: 2.9160264
• Molar Refractivity: 84.9582 cm^3
• Polarizability: 30.69948 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.94
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4