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

• ChemBase ID: 586674
• Molecular Formular: C20H22N4O4S
• Molecular Mass: 414.47808
• Monoisotopic Mass: 414.1361762
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H22N4O4S/c1-3-13(25)8-22-19(26)17-11(2)16-18(23-9-24-20(16)29-17)21-7-12-4-5-14-15(6-12)28-10-27-14/h4-6,9,13,25H,3,7-8,10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: IVMOTHBYWXXZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414911
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.6759
• LogD (pH = 7.4): 2.677319
• Log P: 2.6773372
• Molar Refractivity: 110.9373 cm^3
• Polarizability: 41.74488 Å^3
• Polar Surface Area: 105.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.56
• LOG S: -4.85
• Polar Surface Area: 105.6 Å^2
• Rotatable Bonds: 6