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

• ChemBase ID: 497089
• Molecular Formular: C21H18N4O3S2
• Molecular Mass: 438.52262
• Monoisotopic Mass: 438.08203246
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)NCc1cccs1
• InChI: InChI=1S/C21H18N4O3S2/c1-12-17-19(22-8-13-4-5-15-16(7-13)28-11-27-15)24-10-25-21(17)30-18(12)20(26)23-9-14-3-2-6-29-14/h2-7,10H,8-9,11H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: IGRAWXISOQSJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(2-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459893
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.0642614
• LogD (pH = 7.4): 4.065678
• Log P: 4.0656962
• Molar Refractivity: 117.2047 cm^3
• Polarizability: 43.83994 Å^3
• Polar Surface Area: 85.37 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: 3.9
• LOG S: -6.07
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6