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

• ChemBase ID: 595434
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C22H28N4O4S/c1-14-18-20(23-10-8-15-6-7-16(29-3)17(12-15)30-4)25-13-26-22(18)31-19(14)21(27)24-9-5-11-28-2/h6-7,12-13H,5,8-11H2,1-4H3,(H,24,27)(H,23,25,26)
• InChIKey: JLGGQDCALJEGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6294365
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.789849
• LogD (pH = 7.4): 2.7913914
• Log P: 2.7914112
• Molar Refractivity: 123.5256 cm^3
• Polarizability: 46.13197 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.4
• LOG S: -5.53
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 8