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

• ChemBase ID: 861278
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)C
• InChI: InChI=1S/C19H23N5OS/c1-4-5-10-24(3)19(25)16-13(2)15-17(22-12-23-18(15)26-16)21-11-14-8-6-7-9-20-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: YJBJUKAYMQCNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.21225
• LogD (pH = 7.4): 3.2164295
• Log P: 3.2164829
• Molar Refractivity: 106.0265 cm^3
• Polarizability: 39.548283 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.49192

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.43
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5