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

• ChemBase ID: 535247
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1ccco1
• InChI: InChI=1S/C18H20N4O3S/c1-11-14-16(19-8-12-4-2-6-24-12)21-10-22-18(14)26-15(11)17(23)20-9-13-5-3-7-25-13/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: QVEZMGXOBIAMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.282456
• LogD (pH = 7.4): 2.283925
• Log P: 2.283944
• Molar Refractivity: 100.5809 cm^3
• Polarizability: 37.333336 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -4.94
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6