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

• ChemBase ID: 838287
• Molecular Formular: C20H20F2N4O2S
• Molecular Mass: 418.4602064
• Monoisotopic Mass: 418.12750334
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C20H20F2N4O2S/c1-11-16-18(23-9-14-3-2-6-28-14)25-10-26-20(16)29-17(11)19(27)24-8-12-4-5-13(21)7-15(12)22/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: OQXACTGFZKRISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.507612
• LogD (pH = 7.4): 3.5090823
• Log P: 3.5091012
• Molar Refractivity: 108.6228 cm^3
• Polarizability: 39.861397 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.99
• LOG S: -6.27
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6