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

• ChemBase ID: 851165
• Molecular Formular: C20H20N4OS2
• Molecular Mass: 396.529
• Monoisotopic Mass: 396.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C20H20N4OS2/c1-11(2)24-19(25)17-12(3)16-18(22-10-23-20(16)27-17)21-9-14-8-13-6-4-5-7-15(13)26-14/h4-8,10-11H,9H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: UQEBCICUXSCBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.585543
• LogD (pH = 7.4): 4.5869374
• Log P: 4.5869555
• Molar Refractivity: 112.2269 cm^3
• Polarizability: 42.922028 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.59
• LOG S: -6.47
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4