4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyloxan-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 558788
• Molecular Formular: C19H29N5O2S
• Molecular Mass: 391.53086
• Monoisotopic Mass: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H29N5O2S/c1-12-14-16(20-7-8-24(4)5)21-11-22-18(14)27-15(12)17(25)23-13-6-9-26-19(2,3)10-13/h11,13H,6-10H2,1-5H3,(H,23,25)(H,20,21,22)
• InChIKey: YLPRQGUQCINMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyloxan-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyloxan-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2765657
• LogD (pH = 7.4): 0.42668918
• Log P: 1.7576175
• Molar Refractivity: 110.8743 cm^3
• Polarizability: 41.567654 Å^3
• Polar Surface Area: 79.38 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: 2.15
• LOG S: -3.83
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5