5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 860597
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C
• InChI: InChI=1S/C18H26N4O3S/c1-11(2)24-8-6-19-17(23)15-12(3)14-16(21-10-22-18(14)26-15)20-9-13-5-4-7-25-13/h10-11,13H,4-9H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: KIAMMKBWNZUWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-isopropoxyethyl)-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597795
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2241404
• LogD (pH = 7.4): 2.2256129
• Log P: 2.2256317
• Molar Refractivity: 103.7883 cm^3
• Polarizability: 38.92105 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -5.08
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7