4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 859932
• Molecular Formular: C18H23N5OS2
• Molecular Mass: 389.53812
• Monoisotopic Mass: 389.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCCc1sccc1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1cccs1)C
• InChI: InChI=1S/C18H23N5OS2/c1-12-14-16(19-8-9-23(2)3)21-11-22-18(14)26-15(12)17(24)20-7-6-13-5-4-10-25-13/h4-5,10-11H,6-9H2,1-3H3,(H,20,24)(H,19,21,22)
• InChIKey: ZJXUPDYXVQXPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-[2-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.008895741
• LogD (pH = 7.4): 1.6943587
• Log P: 3.0252953
• Molar Refractivity: 109.7097 cm^3
• Polarizability: 40.64218 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -4.56
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7