4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 718099
• Molecular Formular: C22H19N5OS3
• Molecular Mass: 465.61416
• Monoisotopic Mass: 465.07517325
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NC(c1nccs1)C
• Canonical SMILES: CC(c1nccs1)NC(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H19N5OS3/c1-12-17-19(24-10-15-9-14-5-3-4-6-16(14)30-15)25-11-26-22(17)31-18(12)20(28)27-13(2)21-23-7-8-29-21/h3-9,11,13H,10H2,1-2H3,(H,27,28)(H,24,25,26)
• InChIKey: APLFGICGUZHURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(1-benzothiophen-2-ylmethyl)amino]-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(1-benzothien-2-ylmethyl)amino]-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443889
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.837192
• LogD (pH = 7.4): 4.838749
• Log P: 4.838769
• Molar Refractivity: 126.7014 cm^3
• Polarizability: 48.461143 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.37
• LOG S: -7.35
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6