7-methyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 375270
• Molecular Formular: C11H12N6OS
• Molecular Mass: 276.31758
• Monoisotopic Mass: 276.07933003
• SMILES: c12c(ncn(c1=O)CCCc1nnn[nH]1)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)CCCc1nnn[nH]1
• InChI: InChI=1S/C11H12N6OS/c1-7-5-19-10-9(7)12-6-17(11(10)18)4-2-3-8-13-15-16-14-8/h5-6H,2-4H2,1H3,(H,13,14,15,16)
• InChIKey: GUXNJJFBNJJXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 7-methyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]thieno[3,2-d]pyrimidin-4-one
• Synonyms: 7-methyl-3-[3-(1H-tetrazol-5-yl)propyl]thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.445159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.031617627
• LogD (pH = 7.4): -0.6391374
• Log P: 0.82816875
• Molar Refractivity: 75.3818 cm^3
• Polarizability: 25.734343 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.56
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4