N-(2,2-dimethyloxan-4-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 671066
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H25N5O2S/c1-13-16-18(23-11-15-6-4-5-8-22-15)24-12-25-20(16)29-17(13)19(27)26-14-7-9-28-21(2,3)10-14/h4-6,8,12,14H,7,9-11H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: NYARJLCRGLWRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726137
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3229966
• LogD (pH = 7.4): 2.3271918
• Log P: 2.3272455
• Molar Refractivity: 114.7887 cm^3
• Polarizability: 43.208946 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -5.59
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 5