4-(azocan-1-yl)-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 555061
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C)C
• InChI: InChI=1S/C20H30N4OS/c1-14(2)12-23(4)20(25)17-15(3)16-18(21-13-22-19(16)26-17)24-10-8-6-5-7-9-11-24/h13-14H,5-12H2,1-4H3
• InChIKey: WMFYEYOHPJDLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.922209
• LogD (pH = 7.4): 4.923369
• Log P: 4.9233837
• Molar Refractivity: 109.5424 cm^3
• Polarizability: 41.171925 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.8
• LOG S: -5.46
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3