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

• ChemBase ID: 413001
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCc1cccnc1
• InChI: InChI=1S/C19H17N5O2S/c1-12-15-17(21-10-14-5-3-7-26-14)23-11-24-19(15)27-16(12)18(25)22-9-13-4-2-6-20-8-13/h2-8,11H,9-10H2,1H3,(H,22,25)(H,21,23,24)
• InChIKey: BWAHINKZUVZLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2982514
• LogD (pH = 7.4): 2.3711247
• Log P: 2.3721557
• Molar Refractivity: 104.7819 cm^3
• Polarizability: 38.66318 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -5.0
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6