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

• ChemBase ID: 850248
• Molecular Formular: C20H23N5O2S
• Molecular Mass: 397.49392
• Monoisotopic Mass: 397.157246
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C20H23N5O2S/c1-12-5-3-6-14(25-12)9-22-19(26)17-13(2)16-18(23-11-24-20(16)28-17)21-10-15-7-4-8-27-15/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: PVDAWWFUYJOCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476206
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1310332
• LogD (pH = 7.4): 2.217644
• Log P: 2.2188668
• Molar Refractivity: 110.1024 cm^3
• Polarizability: 41.297596 Å^3
• Polar Surface Area: 89.03 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: 2.7
• LOG S: -5.75
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6