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

• ChemBase ID: 662320
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H24N4OS/c1-12(2)24-20(26)18-13(3)17-19(22-11-23-21(17)27-18)25-16-10-6-8-14-7-4-5-9-15(14)16/h4-5,7,9,11-12,16H,6,8,10H2,1-3H3,(H,24,26)(H,22,23,25)
• InChIKey: INHRVFVAASFWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5659285
• LogD (pH = 7.4): 4.567267
• Log P: 4.567284
• Molar Refractivity: 111.2845 cm^3
• Polarizability: 41.475967 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: 4.53
• LOG S: -5.93
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3