2-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 693612
• Molecular Formular: C9H9N7S
• Molecular Mass: 247.27966
• Monoisotopic Mass: 247.06401432
• SMILES: c12c(c(nc(n1)C)NCc1nnn[nH]1)ccs2
• Canonical SMILES: Cc1nc(NCc2nnn[nH]2)c2c(n1)scc2
• InChI: InChI=1S/C9H9N7S/c1-5-11-8(6-2-3-17-9(6)12-5)10-4-7-13-15-16-14-7/h2-3H,4H2,1H3,(H,10,11,12)(H,13,14,15,16)
• InChIKey: XWLXRQWBDSENMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-(1H-tetrazol-5-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.496702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.054165713
• LogD (pH = 7.4): -0.39249396
• Log P: 0.19200249
• Molar Refractivity: 67.3469 cm^3
• Polarizability: 23.535955 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.14
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 3