5-methyl-3-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1H-indole

• ChemBase ID: 538386
• Molecular Formular: C16H13N3S
• Molecular Mass: 279.35952
• Monoisotopic Mass: 279.08301843
• SMILES: c1(c2c3c(sc(c3)C)ncn2)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C16H13N3S/c1-9-3-4-14-11(5-9)13(7-17-14)15-12-6-10(2)20-16(12)19-8-18-15/h3-8,17H,1-2H3
• InChIKey: WZGNCNWAUZTULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1H-indole
• IUPAC Traditional name: 5-methyl-3-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1H-indole
• Synonyms: 6-methyl-4-(5-methyl-1H-indol-3-yl)thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5843363
• LogD (pH = 7.4): 4.584342
• Log P: 4.584342
• Molar Refractivity: 81.9632 cm^3
• Polarizability: 33.836998 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.85
• LOG S: -5.64
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1