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

• ChemBase ID: 775728
• Molecular Formular: C19H18N4OS2
• Molecular Mass: 382.50242
• Monoisotopic Mass: 382.09220322
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H18N4OS2/c1-3-20-18(24)16-11(2)15-17(22-10-23-19(15)26-16)21-9-13-8-12-6-4-5-7-14(12)25-13/h4-8,10H,3,9H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: BTMVGGRZFHAFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.168966
• LogD (pH = 7.4): 4.1703625
• Log P: 4.1703806
• Molar Refractivity: 107.8081 cm^3
• Polarizability: 41.080704 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: 4.28
• LOG S: -6.26
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4