4-(azocan-1-yl)-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 615843
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N4OS/c1-4-5-11-23(3)20(25)17-15(2)16-18(21-14-22-19(16)26-17)24-12-9-7-6-8-10-13-24/h14H,4-13H2,1-3H3
• InChIKey: XBAZRPQKGTUEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azocan-1-yl)-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(azocan-1-yl)-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(1-azocanyl)-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0018044
• LogD (pH = 7.4): 5.0029645
• Log P: 5.0029793
• Molar Refractivity: 109.6718 cm^3
• Polarizability: 41.17192 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.93
• LOG S: -4.82
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3