5-ethyl-6-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 715847
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCc1n2c(nn1)CCCC2
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H20N6S/c1-3-11-10(2)23-16-14(11)15(18-9-19-16)17-8-13-21-20-12-6-4-5-7-22(12)13/h9H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: IGTORNDILPWDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-ethyl-6-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5-ethyl-6-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.6

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.892111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.693225
• LogD (pH = 7.4): 2.701236
• Log P: 2.7013392
• Molar Refractivity: 95.1651 cm^3
• Polarizability: 34.412533 Å^3
• Polar Surface Area: 68.52 Å^2