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

• ChemBase ID: 702089
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)C(C)C
• InChI: InChI=1S/C23H28N4O2S/c1-14(2)27(11-12-28)23(29)20-15(3)19-21(24-13-25-22(19)30-20)26-18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,13-14,18,28H,6,8,10-12H2,1-3H3,(H,24,25,26)
• InChIKey: AANSGXYPVWQPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0995235
• LogD (pH = 7.4): 4.1008415
• Log P: 4.100858
• Molar Refractivity: 122.4735 cm^3
• Polarizability: 45.783234 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.92
• LOG S: -4.88
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5