4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 372102
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C19H23N5O2S/c1-13-15-17(21-10-11-26-2)23-12-24-19(15)27-16(13)18(25)22-7-3-4-14-5-8-20-9-6-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,22,25)(H,21,23,24)
• InChIKey: YNYQMYNZPLGSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(4-pyridinyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629806
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1554887
• LogD (pH = 7.4): 2.2719278
• Log P: 2.2736902
• Molar Refractivity: 108.1779 cm^3
• Polarizability: 40.257988 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -4.98
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 8