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

• ChemBase ID: 700627
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)CC
• InChI: InChI=1S/C20H28N4OS/c1-4-24(5-2)20(25)17-14(3)16-18(22-13-23-19(16)26-17)21-12-11-15-9-7-6-8-10-15/h9,13H,4-8,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: ONBKSZYUSKTRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.033289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.091706
• LogD (pH = 7.4): 4.0932264
• Log P: 4.093246
• Molar Refractivity: 110.9896 cm^3
• Polarizability: 40.92978 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.72
• LOG S: -5.48
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5