N-(5-hydroxyadamantan-2-yl)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 677908
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NC1C2CC3(CC1CC(C2)C3)O
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C27H32N4O3S/c1-15-21-24(28-8-7-16-3-5-20(34-2)6-4-16)29-14-30-26(21)35-23(15)25(32)31-22-18-9-17-10-19(22)13-27(33,11-17)12-18/h3-6,14,17-19,22,33H,7-13H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: ALFLGSDGBVYVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxyadamantan-2-yl)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(5-hydroxyadamantan-2-yl)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(5-hydroxy-2-adamantyl)-4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438796
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.7951343
• LogD (pH = 7.4): 3.7966738
• Log P: 3.7966936
• Molar Refractivity: 138.2858 cm^3
• Polarizability: 52.38201 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.86
• LOG S: -6.83
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6