4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 849180
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-16-18(21-10-9-15-7-5-4-6-8-15)22-13-23-19(16)27-17(14)20(25)24(2)11-12-26-3/h7,13H,4-6,8-12H2,1-3H3,(H,21,22,23)
• InChIKey: VSBSOFVFNSIJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.033405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.331113
• LogD (pH = 7.4): 3.332635
• Log P: 3.3326545
• Molar Refractivity: 112.5359 cm^3
• Polarizability: 41.632065 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -4.92
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7