N-cyclohexyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 598426
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C1CCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-13-16-18(21-11-15-9-6-10-26-15)22-12-23-19(16)27-17(13)20(25)24(2)14-7-4-3-5-8-14/h12,14-15H,3-11H2,1-2H3,(H,21,22,23)
• InChIKey: RXNMZYSCRBCKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-cyclohexyl-N,5-dimethyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.519106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5207
• LogD (pH = 7.4): 3.5221522
• Log P: 3.5221708
• Molar Refractivity: 109.4883 cm^3
• Polarizability: 41.153828 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -5.39
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5