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

• ChemBase ID: 773609
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC)C
• InChI: InChI=1S/C22H28N4O3S/c1-6-7-11-26(3)22(27)19-14(2)17-20(24-13-25-21(17)30-19)23-12-15-9-8-10-16(28-4)18(15)29-5/h8-10,13H,6-7,11-12H2,1-5H3,(H,23,24,25)
• InChIKey: HISYDRXTLKIBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.353636
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0359235
• LogD (pH = 7.4): 4.037323
• Log P: 4.0373406
• Molar Refractivity: 121.632 cm^3
• Polarizability: 45.491863 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: 3.66
• LOG S: -4.82
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5