N-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 839563
• Molecular Formular: C16H16N4OS2
• Molecular Mass: 344.45444
• Monoisotopic Mass: 344.07655315
• SMILES: c1(c2c(nc(n1)C)scc2)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H16N4OS2/c1-9-18-14(11-4-6-22-16(11)19-9)20-5-3-12-10(8-20)7-13(23-12)15(21)17-2/h4,6-7H,3,5,8H2,1-2H3,(H,17,21)
• InChIKey: YVMTXLWQZDIWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: N-methyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3523865
• LogD (pH = 7.4): 3.450968
• Log P: 3.452385
• Molar Refractivity: 94.0632 cm^3
• Polarizability: 34.64529 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.41
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2