6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 604359
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C23H26N4O2S/c1-14-19-21(24-10-9-15-4-7-18(29-2)8-5-15)25-13-26-22(19)30-20(14)23(28)27-12-16-3-6-17(27)11-16/h4-5,7-8,13,16-17H,3,6,9-12H2,1-2H3,(H,24,25,26)
• InChIKey: GLOIHAIFPIDNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9598107
• LogD (pH = 7.4): 3.961328
• Log P: 3.9613473
• Molar Refractivity: 120.6024 cm^3
• Polarizability: 45.11723 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -5.72
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5