N-ethyl-5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 710658
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCC)C
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N4OS/c1-3-21-19(25)17-12(2)16-18(22-11-23-20(16)26-17)24-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,11,15H,3,6,8,10H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: DJWHTVXOYCMEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-ethyl-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-ethyl-5-methyl-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.149351
• LogD (pH = 7.4): 4.150692
• Log P: 4.150709
• Molar Refractivity: 106.8657 cm^3
• Polarizability: 39.635162 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.22
• LOG S: -5.86
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3