N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 619478
• Molecular Formular: C24H31N5O2S
• Molecular Mass: 453.60024
• Monoisotopic Mass: 453.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C24H31N5O2S/c1-18-20-22(25-10-13-28-11-6-3-7-12-28)26-17-27-23(20)32-21(18)24(31)29(14-15-30)16-19-8-4-2-5-9-19/h2,4-5,8-9,17,30H,3,6-7,10-16H2,1H3,(H,25,26,27)
• InChIKey: YGBBTHFUQGVNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.20522298
• LogD (pH = 7.4): 1.920881
• Log P: 3.2076929
• Molar Refractivity: 131.2854 cm^3
• Polarizability: 49.22916 Å^3
• Polar Surface Area: 81.59 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: 4.12
• LOG S: -3.99
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 9