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

• ChemBase ID: 819154
• Molecular Formular: C20H31N5O2S
• Molecular Mass: 405.55744
• Monoisotopic Mass: 405.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)(C)C)C
• InChI: InChI=1S/C20H31N5O2S/c1-13-15-17(21-9-14-7-6-8-27-14)23-12-24-19(15)28-16(13)18(26)22-10-20(2,3)11-25(4)5/h12,14H,6-11H2,1-5H3,(H,22,26)(H,21,23,24)
• InChIKey: RGJSDUXZDYEKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621645
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7829468
• LogD (pH = 7.4): 0.6360978
• Log P: 2.5495036
• Molar Refractivity: 115.2212 cm^3
• Polarizability: 43.404915 Å^3
• Polar Surface Area: 79.38 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: 3.22
• LOG S: -3.85
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7