N-(2-hydroxy-2-phenylethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 534713
• Molecular Formular: C26H28N4O3S
• Molecular Mass: 476.59052
• Monoisotopic Mass: 476.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C26H28N4O3S/c1-17-22-24(27-14-13-19-11-7-8-12-21(19)33-3)28-16-29-25(22)34-23(17)26(32)30(2)15-20(31)18-9-5-4-6-10-18/h4-12,16,20,31H,13-15H2,1-3H3,(H,27,28,29)
• InChIKey: ZSMWAJAIIGBGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092514
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.252372
• LogD (pH = 7.4): 4.253893
• Log P: 4.2539124
• Molar Refractivity: 136.6253 cm^3
• Polarizability: 51.256603 Å^3
• Polar Surface Area: 87.58 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: 4.25
• LOG S: -6.09
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 8