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

• ChemBase ID: 556824
• Molecular Formular: C19H22N4OS2
• Molecular Mass: 386.53418
• Monoisotopic Mass: 386.12350334
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCc1cscc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCC1)NCc1cscc1
• InChI: InChI=1S/C19H22N4OS2/c1-13-15-17(23-7-4-2-3-5-8-23)21-12-22-19(15)26-16(13)18(24)20-10-14-6-9-25-11-14/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,20,24)
• InChIKey: GYEZHUZBBVRCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-5-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(azepan-1-yl)-5-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(1-azepanyl)-5-methyl-N-(3-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.514563
• LogD (pH = 7.4): 4.5157356
• Log P: 4.515751
• Molar Refractivity: 108.0189 cm^3
• Polarizability: 40.22527 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.72
• LOG S: -6.36
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4