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

• ChemBase ID: 650008
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C
• InChI: InChI=1S/C19H23N5O2S/c1-13-15-17(21-9-7-14-6-4-5-8-20-14)22-12-23-18(15)27-16(13)19(25)24(2)10-11-26-3/h4-6,8,12H,7,9-11H2,1-3H3,(H,21,22,23)
• InChIKey: BEBLDIUYYGLODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.909967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8335391
• LogD (pH = 7.4): 2.0783024
• Log P: 2.082621
• Molar Refractivity: 107.8958 cm^3
• Polarizability: 40.184513 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -4.21
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7