2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 757210
• Molecular Formular: C12H14N6S
• Molecular Mass: 274.34476
• Monoisotopic Mass: 274.10006548
• SMILES: c1(c2c(nc(n1)C)ccs2)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1scc2)Cn1cncn1
• InChI: InChI=1S/C12H14N6S/c1-8(5-18-7-13-6-14-18)15-12-11-10(3-4-19-11)16-9(2)17-12/h3-4,6-8H,5H2,1-2H3,(H,15,16,17)
• InChIKey: YEAFLAGEOVHFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.679554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.690332
• LogD (pH = 7.4): 1.7749947
• Log P: 1.7761894
• Molar Refractivity: 87.4074 cm^3
• Polarizability: 28.585953 Å^3
• Polar Surface Area: 68.52 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: 2.03
• LOG S: -2.9
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4