N-(3-ethoxypropyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 611606
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2S/c1-3-26-10-6-9-21-18(25)16-13(2)15-17(23-12-24-19(15)27-16)22-11-14-7-4-5-8-20-14/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: HFGQCLALRNUNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(3-ethoxypropyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(3-ethoxypropyl)-5-methyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.622441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0344481
• LogD (pH = 7.4): 2.0386462
• Log P: 2.0386999
• Molar Refractivity: 107.9137 cm^3
• Polarizability: 40.256924 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: 2.13
• LOG S: -5.42
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7