4-[(3-methoxypropyl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 347860
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCCSC
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCCSC
• InChI: InChI=1S/C15H22N4O2S2/c1-10-11-13(16-5-4-7-21-2)18-9-19-15(11)23-12(10)14(20)17-6-8-22-3/h9H,4-8H2,1-3H3,(H,17,20)(H,16,18,19)
• InChIKey: GTSDHTVVKQJBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxypropyl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(3-methoxypropyl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(3-methoxypropyl)amino]-5-methyl-N-[2-(methylthio)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.884419
• LogD (pH = 7.4): 1.8859687
• Log P: 1.8859885
• Molar Refractivity: 98.3575 cm^3
• Polarizability: 36.48108 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -4.79
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7