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

• ChemBase ID: 319674
• Molecular Formular: C18H23N5OS2
• Molecular Mass: 389.53812
• Monoisotopic Mass: 389.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCCN(C)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CN(CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C18H23N5OS2/c1-12-14-16(19-7-5-8-23(2)3)21-11-22-18(14)26-15(12)17(24)20-10-13-6-4-9-25-13/h4,6,9,11H,5,7-8,10H2,1-3H3,(H,20,24)(H,19,21,22)
• InChIKey: RSAABQADMGSTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.559887
• LogD (pH = 7.4): 0.80773413
• Log P: 2.796594
• Molar Refractivity: 109.7097 cm^3
• Polarizability: 40.64184 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: 3.42
• LOG S: -4.6
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7