2,4-dimethyl-6-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrimidine

• ChemBase ID: 766508
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)Cc2c(scc2)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H15N3OS/c1-9-7-12(16-10(2)15-9)14(18)17-5-3-13-11(8-17)4-6-19-13/h4,6-7H,3,5,8H2,1-2H3
• InChIKey: ZSVLGSGNKGXSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrimidine
• IUPAC Traditional name: 2,4-dimethyl-6-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrimidine
• Synonyms: 5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0601332
• LogD (pH = 7.4): 2.0602345
• Log P: 2.0602357
• Molar Refractivity: 75.3605 cm^3
• Polarizability: 27.96897 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -3.35
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1