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

• ChemBase ID: 768272
• Molecular Formular: C19H29N5O2S
• Molecular Mass: 391.53086
• Monoisotopic Mass: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)CC
• InChI: InChI=1S/C19H29N5O2S/c1-4-24(5-2)9-8-20-18(25)16-13(3)15-17(22-12-23-19(15)27-16)21-11-14-7-6-10-26-14/h12,14H,4-11H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: GBYNFTRCFRVWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611976
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.99143153
• LogD (pH = 7.4): 0.5833915
• Log P: 2.2314847
• Molar Refractivity: 111.0937 cm^3
• Polarizability: 41.56764 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -3.93
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6