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

• ChemBase ID: 390113
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)O
• InChI: InChI=1S/C19H23N5O2S/c1-3-14(25)10-22-18(26)16-12(2)15-17(23-11-24-19(15)27-16)21-9-7-13-6-4-5-8-20-13/h4-6,8,11,14,25H,3,7,9-10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: GSFDKVVFRNEGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4158325
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9058143
• LogD (pH = 7.4): 2.1505969
• Log P: 2.1549158
• Molar Refractivity: 107.1907 cm^3
• Polarizability: 40.113503 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.15
• LOG S: -5.21
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 7