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

• ChemBase ID: 427046
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2)C
• InChI: InChI=1S/C21H26N4O3S/c1-14-17-19(22-9-8-15-6-5-7-16(12-15)28-4)23-13-24-20(17)29-18(14)21(26)25(2)10-11-27-3/h5-7,12-13H,8-11H2,1-4H3,(H,22,23,24)
• InChIKey: DYWVGNIGHMMJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1112578
• LogD (pH = 7.4): 3.1127794
• Log P: 3.1127987
• Molar Refractivity: 117.0937 cm^3
• Polarizability: 43.596283 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.3
• LOG S: -4.5
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7