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

• ChemBase ID: 673033
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C22H28N4O3S/c1-5-6-10-24-21(27)19-14(2)18-20(25-13-26-22(18)30-19)23-11-9-15-7-8-16(28-3)17(12-15)29-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,24,27)(H,23,25,26)
• InChIKey: UASXLIAJJNKYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.100764
• LogD (pH = 7.4): 4.1023064
• Log P: 4.102326
• Molar Refractivity: 121.4903 cm^3
• Polarizability: 45.41842 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.61
• LOG S: -6.14
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6