4-(ethylamino)-5-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 692802
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCCc1ccncc1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C17H19N5OS/c1-3-19-15-13-11(2)14(24-17(13)22-10-21-15)16(23)20-9-6-12-4-7-18-8-5-12/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: WRBWXAGUXKTYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1150286
• LogD (pH = 7.4): 2.2311487
• Log P: 2.232905
• Molar Refractivity: 97.282 cm^3
• Polarizability: 35.872166 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -4.88
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4