N-(furan-2-ylmethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 419918
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)NCc1ccco1
• InChI: InChI=1S/C20H25N5O2S/c1-14-16-18(21-7-10-25-8-3-2-4-9-25)23-13-24-20(16)28-17(14)19(26)22-12-15-6-5-11-27-15/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: HBPKUBSUJQSJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-furylmethyl)-5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26851782
• LogD (pH = 7.4): 1.4470006
• Log P: 2.7343655
• Molar Refractivity: 112.4873 cm^3
• Polarizability: 41.810085 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.85
• LOG S: -4.38
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7