4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 841182
• Molecular Formular: C22H20N4O4S
• Molecular Mass: 436.4836
• Monoisotopic Mass: 436.12052614
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C22H20N4O4S/c1-13-18-20(23-9-14-5-6-16-17(8-14)30-12-29-16)24-11-25-21(18)31-19(13)22(27)26(2)10-15-4-3-7-28-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,24,25)
• InChIKey: AVNJKJVBDOBWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-furylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506496
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4353218
• LogD (pH = 7.4): 3.4367197
• Log P: 3.4367375
• Molar Refractivity: 117.6024 cm^3
• Polarizability: 43.892235 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.34
• LOG S: -4.64
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 6