4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 362710
• Molecular Formular: C21H22N4O4S
• Molecular Mass: 426.48878
• Monoisotopic Mass: 426.1361762
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C1COCC1
• InChI: InChI=1S/C21H22N4O4S/c1-12-17-19(22-8-13-3-4-15-16(7-13)29-11-28-15)23-10-24-20(17)30-18(12)21(26)25(2)14-5-6-27-9-14/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: FAXJBTVCFBJHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506548
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.551828
• LogD (pH = 7.4): 2.5532262
• Log P: 2.553244
• Molar Refractivity: 114.209 cm^3
• Polarizability: 42.930996 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -3.99
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 5