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

• ChemBase ID: 651612
• Molecular Formular: C25H29N5O2S
• Molecular Mass: 463.59506
• Monoisotopic Mass: 463.20419619
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C25H29N5O2S/c1-16-21-23(29-19-10-4-8-17-7-2-3-9-18(17)19)27-15-28-25(21)33-22(16)24(32)26-12-6-14-30-13-5-11-20(30)31/h2-3,7,9,15,19H,4-6,8,10-14H2,1H3,(H,26,32)(H,27,28,29)
• InChIKey: WLOVTRFYZXVITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3250446
• LogD (pH = 7.4): 3.3263855
• Log P: 3.3264027
• Molar Refractivity: 132.1681 cm^3
• Polarizability: 49.33395 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.83
• LOG S: -5.87
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7