2-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 622674
• Molecular Formular: C16H19N7OS2
• Molecular Mass: 389.49836
• Monoisotopic Mass: 389.10925026
• SMILES: c1(nnn(c1)CCNc1c2c(nc(n1)C)scc2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)CCNc1nc(C)nc2c1ccs2)N1CCSCC1
• InChI: InChI=1S/C16H19N7OS2/c1-11-18-14(12-2-7-26-15(12)19-11)17-3-4-23-10-13(20-21-23)16(24)22-5-8-25-9-6-22/h2,7,10H,3-6,8-9H2,1H3,(H,17,18,19)
• InChIKey: GZYLLOHLZLXPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.800367
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3995818
• LogD (pH = 7.4): 1.530553
• Log P: 1.5325198
• Molar Refractivity: 116.356 cm^3
• Polarizability: 38.698895 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.65
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5