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

• ChemBase ID: 611308
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O4S/c1-11-15-17(21-8-12-3-4-13-14(7-12)27-10-26-13)22-9-23-19(15)28-16(11)18(24)20-5-6-25-2/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: PNIDAKLTNLJKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.7457 cm^3
• Polarizability: 39.98291 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.597246
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.379929
• LogD (pH = 7.4): 2.3813481
• Log P: 2.3813663

供应商提供(Chembridge)

• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 2.35
• LOG S: -4.52